1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride

C61H75Cl2N11O4 — CID 167575705

About 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride

1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride (PubChem CID 167575705) has the molecular formula C61H75Cl2N11O4 and a molecular weight of 1097.25 g/mol. Its IUPAC name is 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride
• PubChem CID: 167575705
• Molecular Formula: C61H75Cl2N11O4
• Molecular Weight: 1097.25 g/mol
• Exact Mass: 1095.54
• IUPAC Name: 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc4ccccc24)C3)CC1.CN1CCC[C@H]1COc1nc2c(c(N3CCCCC3)n1)CN(Cc1cccc3ccccc13)C2.Cl
• InChI: InChI=1S/C30H36N6O2.C28H35N5O.C3H3ClO.ClH/c1-3-28(37)35-14-16-36(17-15-35)29-26-19-34(18-23-10-6-9-22-8-4-5-12-25(22)23)20-27(26)31-30(32-29)38-21-24-11-7-13-33(24)2;1-31-14-8-12-23(31)20-34-28-29-26-19-32(17-22-11-7-10-21-9-3-4-13-24(21)22)18-25(26)27(30-28)33-15-5-2-6-16-33;1-2-3(4)5;/h3-6,8-10,12,24H,1,7,11,13-21H2,2H3;3-4,7,9-11,13,23H,2,5-6,8,12,14-20H2,1H3;2H,1H2;1H/t24-;23-;;/m00../s1
• InChIKey: XNCMKHLVZDVOGB-LXUIRJMWSA-N
• XLogP: 9.42
• TPSA: 126.84 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.25
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride?

The IUPAC name of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride (CID 167575705) is 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride.

What is the SMILES notation for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride?

The canonical SMILES for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc4ccccc24)C3)CC1.CN1CCC[C@H]1COc1nc2c(c(N3CCCCC3)n1)CN(Cc1cccc3ccccc13)C2.Cl.

What is the InChIKey of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride?

The InChIKey is XNCMKHLVZDVOGB-LXUIRJMWSA-N. The full InChI is InChI=1S/C30H36N6O2.C28H35N5O.C3H3ClO.ClH/c1-3-28(37)35-14-16-36(17-15-35)29-26-19-34(18-23-10-6-9-22-8-4-5-12-25(22)23)20-27(26)31-30(32-29)38-21-24-11-7-13-33(24)2;1-31-14-8-12-23(31)20-34-28-29-26-19-32(17-22-11-7-10-21-9-3-4-13-24(21)22)18-25(26)27(30-28)33-15-5-2-6-16-33;1-2-3(4)5;/h3-6,8-10,12,24H,1,7,11,13-21H2,2H3;3-4,7,9-11,13,23H,2,5-6,8,12,14-20H2,1H3;2H,1H2;1H/t24-;23-;;/m00../s1.

What are the key properties of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride?

1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride has a molecular weight of 1097.25 g/mol, XLogP of 9.42, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-1-ylmethyl)-4-piperidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 167575705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).