6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol

C36H46N8O7 — CID 170305291

About 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol

6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol (PubChem CID 170305291) has the molecular formula C36H46N8O7 and a molecular weight of 702.81 g/mol. Its IUPAC name is 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol.

Molecular Properties

• Compound Name: 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol
• PubChem CID: 170305291
• Molecular Formula: C36H46N8O7
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.35
• IUPAC Name: 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol
• SMILES: C=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(OC[C@H]3CN(C)CCO3)n2)C[C@@H]1CC#N.CN1CCO[C@@H](CO)C1
• InChI: InChI=1S/C30H33N7O5.C6H13NO2/c1-3-28(39)37-11-10-36(17-21(37)8-9-31)27-16-26(33-30(34-27)42-19-23-18-35(2)12-13-41-23)29(40)32-25-15-22(38)14-20-6-4-5-7-24(20)25;1-7-2-3-9-6(4-7)5-8/h3-7,14-16,21,23,38H,1,8,10-13,17-19H2,2H3,(H,32,40);6,8H,2-5H2,1H3/t21-,23+;6-/m01/s1
• InChIKey: KZDNTLRKBVOBTE-NKNSAPCISA-N
• XLogP: 1.72
• TPSA: 176.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol?

The IUPAC name of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol (CID 170305291) is 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol.

What is the SMILES notation for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol?

The canonical SMILES for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol is C=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(OC[C@H]3CN(C)CCO3)n2)C[C@@H]1CC#N.CN1CCO[C@@H](CO)C1.

What is the InChIKey of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol?

The InChIKey is KZDNTLRKBVOBTE-NKNSAPCISA-N. The full InChI is InChI=1S/C30H33N7O5.C6H13NO2/c1-3-28(39)37-11-10-36(17-21(37)8-9-31)27-16-26(33-30(34-27)42-19-23-18-35(2)12-13-41-23)29(40)32-25-15-22(38)14-20-6-4-5-7-24(20)25;1-7-2-3-9-6(4-7)5-8/h3-7,14-16,21,23,38H,1,8,10-13,17-19H2,2H3,(H,32,40);6,8H,2-5H2,1H3/t21-,23+;6-/m01/s1.

What are the key properties of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol?

6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol has a molecular weight of 702.81 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol is sourced from PubChem (CID 170305291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).