N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide

C28H27N9O3 — CID 170974203

About N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide

N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide (PubChem CID 170974203) has the molecular formula C28H27N9O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide
• PubChem CID: 170974203
• Molecular Formula: C28H27N9O3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(C(=O)c2c[nH]c3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CC1
• InChI: InChI=1S/C28H27N9O3/c1-3-24(38)34-18-6-9-36(10-7-18)28(39)21-14-29-26-25(21)27(32-15-31-26)35-19-4-5-22(17(2)12-19)40-20-8-11-37-23(13-20)30-16-33-37/h3-5,8,11-16,18H,1,6-7,9-10H2,2H3,(H,34,38)(H2,29,31,32,35)
• InChIKey: CEQNBIXWNZXHKW-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide?

The IUPAC name of N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide (CID 170974203) is N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide?

The canonical SMILES for N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(C(=O)c2c[nH]c3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CC1.

What is the InChIKey of N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide?

The InChIKey is CEQNBIXWNZXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O3/c1-3-24(38)34-18-6-9-36(10-7-18)28(39)21-14-29-26-25(21)27(32-15-31-26)35-19-4-5-22(17(2)12-19)40-20-8-11-37-23(13-20)30-16-33-37/h3-5,8,11-16,18H,1,6-7,9-10H2,2H3,(H,34,38)(H2,29,31,32,35).

What are the key properties of N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide?

N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 537.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 170974203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).