propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate

C38H47N7O5 — CID 130208500

About propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate

propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (PubChem CID 130208500) has the molecular formula C38H47N7O5 and a molecular weight of 681.84 g/mol. Its IUPAC name is propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
• PubChem CID: 130208500
• Molecular Formula: C38H47N7O5
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.36
• IUPAC Name: propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(C)cc1N(C)C[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H47N7O5/c1-10-33(46)40-30-19-29(24(4)18-32(30)43(8)21-25-14-13-17-45(25)37(48)50-38(5,6)7)41-36-39-20-27(35(47)49-23(2)3)34(42-36)28-22-44(9)31-16-12-11-15-26(28)31/h10-12,15-16,18-20,22-23,25H,1,13-14,17,21H2,2-9H3,(H,40,46)(H,39,41,42)/t25-/m1/s1
• InChIKey: NRFUKYSVMRGDJM-RUZDIDTESA-N
• XLogP: 7.21
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (CID 130208500) is propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(C)cc1N(C)C[C@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?

The InChIKey is NRFUKYSVMRGDJM-RUZDIDTESA-N. The full InChI is InChI=1S/C38H47N7O5/c1-10-33(46)40-30-19-29(24(4)18-32(30)43(8)21-25-14-13-17-45(25)37(48)50-38(5,6)7)41-36-39-20-27(35(47)49-23(2)3)34(42-36)28-22-44(9)31-16-12-11-15-26(28)31/h10-12,15-16,18-20,22-23,25H,1,13-14,17,21H2,2-9H3,(H,40,46)(H,39,41,42)/t25-/m1/s1.

What are the key properties of propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?

propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate has a molecular weight of 681.84 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 130208500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).