1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride

C98H131Cl3N16O6S6 — CID 157116755

About 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride

1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride (PubChem CID 157116755) has the molecular formula C98H131Cl3N16O6S6 and a molecular weight of 1927.99 g/mol. Its IUPAC name is 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride
• PubChem CID: 157116755
• Molecular Formula: C98H131Cl3N16O6S6
• Molecular Weight: 1927.99 g/mol
• Exact Mass: 1924.78
• IUPAC Name: 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride
• SMILES: C#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C1.C#CC[C@@H]1CCCNC1.C#CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.C=CC(=O)Cl.CN1CCC[C@H]1COc1nc2c(c(=O)[nH]1)CCN(c1cccc3ccccc13)C2.Cl.Cl.S.S.S.S.S.S
• InChI: InChI=1S/C33H38N6O2.C31H37N5O.C23H26N4O2.C8H13N.C3H3ClO.2ClH.6H2S/c1-4-10-25-21-38(19-20-39(25)31(40)5-2)32-28-16-18-37(30-15-8-12-24-11-6-7-14-27(24)30)22-29(28)34-33(35-32)41-23-26-13-9-17-36(26)3;1-3-9-23-10-7-18-36(20-23)30-27-16-19-35(29-15-6-12-24-11-4-5-14-26(24)29)21-28(27)32-31(33-30)37-22-25-13-8-17-34(25)2;1-26-12-5-8-17(26)15-29-23-24-20-14-27(13-11-19(20)22(28)25-23)21-10-4-7-16-6-2-3-9-18(16)21;1-2-4-8-5-3-6-9-7-8;1-2-3(4)5;;;;;;;;/h1,5-8,11-12,14-15,25-26H,2,9-10,13,16-23H2,3H3;1,4-6,11-12,14-15,23,25H,7-10,13,16-22H2,2H3;2-4,6-7,9-10,17H,5,8,11-15H2,1H3,(H,24,25,28);1,8-9H,3-7H2;2H,1H2;2*1H;6*1H2/t25-,26-;23-,25+;17-;8-;;;;;;;;;/m0101........./s1
• InChIKey: WEMKHEVCRDKRNZ-ZBEWNOODSA-N
• XLogP: 15.22
• TPSA: 200.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.99
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride?

The IUPAC name of 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride (CID 157116755) is 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride.

What is the SMILES notation for 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride?

The canonical SMILES for 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride is C#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C1.C#CC[C@@H]1CCCNC1.C#CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.C=CC(=O)Cl.CN1CCC[C@H]1COc1nc2c(c(=O)[nH]1)CCN(c1cccc3ccccc13)C2.Cl.Cl.S.S.S.S.S.S.

What is the InChIKey of 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride?

The InChIKey is WEMKHEVCRDKRNZ-ZBEWNOODSA-N. The full InChI is InChI=1S/C33H38N6O2.C31H37N5O.C23H26N4O2.C8H13N.C3H3ClO.2ClH.6H2S/c1-4-10-25-21-38(19-20-39(25)31(40)5-2)32-28-16-18-37(30-15-8-12-24-11-6-7-14-27(24)30)22-29(28)34-33(35-32)41-23-26-13-9-17-36(26)3;1-3-9-23-10-7-18-36(20-23)30-27-16-19-35(29-15-6-12-24-11-4-5-14-26(24)29)21-28(27)32-31(33-30)37-22-25-13-8-17-34(25)2;1-26-12-5-8-17(26)15-29-23-24-20-14-27(13-11-19(20)22(28)25-23)21-10-4-7-16-6-2-3-9-18(16)21;1-2-4-8-5-3-6-9-7-8;1-2-3(4)5;;;;;;;;/h1,5-8,11-12,14-15,25-26H,2,9-10,13,16-23H2,3H3;1,4-6,11-12,14-15,23,25H,7-10,13,16-22H2,2H3;2-4,6-7,9-10,17H,5,8,11-15H2,1H3,(H,24,25,28);1,8-9H,3-7H2;2H,1H2;2*1H;6*1H2/t25-,26-;23-,25+;17-;8-;;;;;;;;;/m0101........./s1.

What are the key properties of 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride?

1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride has a molecular weight of 1927.99 g/mol, XLogP of 15.22, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;prop-2-enoyl chloride;(3S)-3-prop-2-ynylpiperidine;sulfane;dihydrochloride is sourced from PubChem (CID 157116755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).