1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide

C34H37N7O3 — CID 175973279

About 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide

1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 175973279) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 175973279
• Molecular Formula: C34H37N7O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide
• SMILES: C=CC(=O)N[C@]1(C)CCN(c2cccc(C3(C(=O)Nc4ccc(-c5cc6c(N7CCOCC7)ncnc6[nH]5)cc4)CC3)c2)C1
• InChI: InChI=1S/C34H37N7O3/c1-3-29(42)39-33(2)13-14-41(21-33)26-6-4-5-24(19-26)34(11-12-34)32(43)37-25-9-7-23(8-10-25)28-20-27-30(38-28)35-22-36-31(27)40-15-17-44-18-16-40/h3-10,19-20,22H,1,11-18,21H2,2H3,(H,37,43)(H,39,42)(H,35,36,38)/t33-/m1/s1
• InChIKey: YLJKROUTGMVHDX-MGBGTMOVSA-N
• XLogP: 4.40
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide (CID 175973279) is 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide is C=CC(=O)N[C@]1(C)CCN(c2cccc(C3(C(=O)Nc4ccc(-c5cc6c(N7CCOCC7)ncnc6[nH]5)cc4)CC3)c2)C1.

What is the InChIKey of 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is YLJKROUTGMVHDX-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-3-29(42)39-33(2)13-14-41(21-33)26-6-4-5-24(19-26)34(11-12-34)32(43)37-25-9-7-23(8-10-25)28-20-27-30(38-28)35-22-36-31(27)40-15-17-44-18-16-40/h3-10,19-20,22H,1,11-18,21H2,2H3,(H,37,43)(H,39,42)(H,35,36,38)/t33-/m1/s1.

What are the key properties of 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide?

1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 591.72 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R)-3-methyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175973279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).