1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride

C62H74FN13O3 — CID 158337984

About 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride

1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride (PubChem CID 158337984) has the molecular formula C62H74FN13O3 and a molecular weight of 1068.36 g/mol. Its IUPAC name is 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride.

Molecular Properties

• Compound Name: 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride
• PubChem CID: 158337984
• Molecular Formula: C62H74FN13O3
• Molecular Weight: 1068.36 g/mol
• Exact Mass: 1067.60
• IUPAC Name: 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride
• SMILES: F.[C-]#[N+]CC1CCCCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(c1cccc3ccccc13)C2.[C-]#[N+]CC1CN(C(=O)C=C)CCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C32H37N7O2.C30H36N6O.FH/c1-4-30(40)38-17-18-39(25(20-38)19-33-2)31-27-14-16-37(29-13-7-10-23-9-5-6-12-26(23)29)21-28(27)34-32(35-31)41-22-24-11-8-15-36(24)3;1-31-19-23-11-5-6-17-36(23)29-26-15-18-35(28-14-7-10-22-9-3-4-13-25(22)28)20-27(26)32-30(33-29)37-21-24-12-8-16-34(24)2;/h4-7,9-10,12-13,24-25H,1,8,11,14-22H2,3H3;3-4,7,9-10,13-14,23-24H,5-6,8,11-12,15-21H2,2H3;1H/t24-,25?;23?,24-;/m00./s1
• InChIKey: GQUWGVKBRGRIPT-WHCVWXKQSA-N
• XLogP: 8.88
• TPSA: 118.49 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.36
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride?

The IUPAC name of 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride (CID 158337984) is 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride.

What is the SMILES notation for 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride?

The canonical SMILES for 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride is F.[C-]#[N+]CC1CCCCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(c1cccc3ccccc13)C2.[C-]#[N+]CC1CN(C(=O)C=C)CCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(c1cccc3ccccc13)C2.

What is the InChIKey of 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride?

The InChIKey is GQUWGVKBRGRIPT-WHCVWXKQSA-N. The full InChI is InChI=1S/C32H37N7O2.C30H36N6O.FH/c1-4-30(40)38-17-18-39(25(20-38)19-33-2)31-27-14-16-37(29-13-7-10-23-9-5-6-12-26(23)29)21-28(27)34-32(35-31)41-22-24-11-8-15-36(24)3;1-31-19-23-11-5-6-17-36(23)29-26-15-18-35(28-14-7-10-22-9-3-4-13-25(22)28)20-27(26)32-30(33-29)37-21-24-12-8-16-34(24)2;/h4-7,9-10,12-13,24-25H,1,8,11,14-22H2,3H3;3-4,7,9-10,13-14,23-24H,5-6,8,11-12,15-21H2,2H3;1H/t24-,25?;23?,24-;/m00./s1.

What are the key properties of 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride?

1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride has a molecular weight of 1068.36 g/mol, XLogP of 8.88, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[2-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;hydrofluoride is sourced from PubChem (CID 158337984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).