N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide

C29H31N9O3 — CID 154597611

About N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide

N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 154597611) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 154597611
• Molecular Formula: C29H31N9O3
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(c2ccnc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C29H31N9O3/c1-2-26(39)33-21-8-10-38(17-21)22-7-9-30-25(15-22)36-29(40)34-20-5-3-19(4-6-20)24-16-23-27(35-24)31-18-32-28(23)37-11-13-41-14-12-37/h2-7,9,15-16,18,21H,1,8,10-14,17H2,(H,33,39)(H,31,32,35)(H2,30,34,36,40)
• InChIKey: KOYSNHVFYAISMD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 140.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide (CID 154597611) is N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CCN(c2ccnc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is KOYSNHVFYAISMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-2-26(39)33-21-8-10-38(17-21)22-7-9-30-25(15-22)36-29(40)34-20-5-3-19(4-6-20)24-16-23-27(35-24)31-18-32-28(23)37-11-13-41-14-12-37/h2-7,9,15-16,18,21H,1,8,10-14,17H2,(H,33,39)(H,31,32,35)(H2,30,34,36,40).

What are the key properties of N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide?

N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 553.63 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 154597611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).