N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide

C24H26N6O2 — CID 155310219

About N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide

N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide (PubChem CID 155310219) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide
• PubChem CID: 155310219
• Molecular Formula: C24H26N6O2
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.21
• IUPAC Name: N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1C[C@H]1c1c(-c2ccc(C(=O)N3CCCC3)cc2)c2c(N)ncnc2n1C
• InChI: InChI=1S/C24H26N6O2/c1-3-18(31)28-17-12-16(17)21-19(20-22(25)26-13-27-23(20)29(21)2)14-6-8-15(9-7-14)24(32)30-10-4-5-11-30/h3,6-9,13,16-17H,1,4-5,10-12H2,2H3,(H,28,31)(H2,25,26,27)/t16-,17-/m1/s1
• InChIKey: NDOCAMYQSCBMDQ-IAGOWNOFSA-N
• XLogP: 2.61
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide?

The IUPAC name of N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide (CID 155310219) is N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide.

What is the SMILES notation for N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide?

The canonical SMILES for N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide is C=CC(=O)N[C@@H]1C[C@H]1c1c(-c2ccc(C(=O)N3CCCC3)cc2)c2c(N)ncnc2n1C.

What is the InChIKey of N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide?

The InChIKey is NDOCAMYQSCBMDQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-3-18(31)28-17-12-16(17)21-19(20-22(25)26-13-27-23(20)29(21)2)14-6-8-15(9-7-14)24(32)30-10-4-5-11-30/h3,6-9,13,16-17H,1,4-5,10-12H2,2H3,(H,28,31)(H2,25,26,27)/t16-,17-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide?

N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide has a molecular weight of 430.51 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide is sourced from PubChem (CID 155310219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).