N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

C23H18ClN5OS — CID 91155564

About N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 91155564) has the molecular formula C23H18ClN5OS and a molecular weight of 447.95 g/mol. Its IUPAC name is N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 91155564
• Molecular Formula: C23H18ClN5OS
• Molecular Weight: 447.95 g/mol
• Exact Mass: 447.09
• IUPAC Name: N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: Clc1cc(Nc2ncnc3cc(C#C[C@@H]4CCCN4)sc23)ccc1Oc1ccccn1
• InChI: InChI=1S/C23H18ClN5OS/c24-18-12-16(7-9-20(18)30-21-5-1-2-10-26-21)29-23-22-19(27-14-28-23)13-17(31-22)8-6-15-4-3-11-25-15/h1-2,5,7,9-10,12-15,25H,3-4,11H2,(H,27,28,29)/t15-/m0/s1
• InChIKey: NVPCYDDGDIDDRF-HNNXBMFYSA-N
• XLogP: 5.38
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.95
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 91155564) is N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3cc(C#C[C@@H]4CCCN4)sc23)ccc1Oc1ccccn1.

What is the InChIKey of N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is NVPCYDDGDIDDRF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18ClN5OS/c24-18-12-16(7-9-20(18)30-21-5-1-2-10-26-21)29-23-22-19(27-14-28-23)13-17(31-22)8-6-15-4-3-11-25-15/h1-2,5,7,9-10,12-15,25H,3-4,11H2,(H,27,28,29)/t15-/m0/s1.

What are the key properties of N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 447.95 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 91155564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).