1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C28H27ClN6O2 — CID 170746980

About 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 170746980) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 170746980
• Molecular Formula: C28H27ClN6O2
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CC[C@H]1CC(c1c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c13)C2
• InChI: InChI=1S/C28H27ClN6O2/c1-2-25(36)35-20-7-8-21(35)12-17(11-20)22-14-31-27-26(22)28(33-16-32-27)34-18-6-9-24(23(29)13-18)37-15-19-5-3-4-10-30-19/h2-6,9-10,13-14,16-17,20-21H,1,7-8,11-12,15H2,(H2,31,32,33,34)/t17?,20-,21?/m0/s1
• InChIKey: ODZDADHMFMIGEB-SGDIKTSBSA-N
• XLogP: 5.75
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	5.75
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 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 170746980) is 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CC[C@H]1CC(c1c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c13)C2.

What is the InChIKey of 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is ODZDADHMFMIGEB-SGDIKTSBSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-2-25(36)35-20-7-8-21(35)12-17(11-20)22-14-31-27-26(22)28(33-16-32-27)34-18-6-9-24(23(29)13-18)37-15-19-5-3-4-10-30-19/h2-6,9-10,13-14,16-17,20-21H,1,7-8,11-12,15H2,(H2,31,32,33,34)/t17?,20-,21?/m0/s1.

What are the key properties of 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 515.02 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 170746980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).