2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide

C24H22FN5O2S — CID 162663847

IUPAC2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)N[C@H]4CCNC4)c(F)c3)nc12
InChIInChI=1S/C24H22FN5O2S/c1-32-20-5-3-2-4-16(20)18-13-33-21-12-27-24(30-22(18)21)29-14-6-7-17(19(25)10-14)23(31)28-15-8-9-26-11-15/h2-7,10,12-13,15,26H,8-9,11H2,1H3,(H,28,31)(H,27,29,30)/t15-/m0/s1
InChIKeyOQEAMQYNXJCDOO-HNNXBMFYSA-N
MW463.54 g/mol
LogP4.34
Rot. Bonds6

About 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide

2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 162663847) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID162663847
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)N[C@H]4CCNC4)c(F)c3)nc12
InChIInChI=1S/C24H22FN5O2S/c1-32-20-5-3-2-4-16(20)18-13-33-21-12-27-24(30-22(18)21)29-14-6-7-17(19(25)10-14)23(31)28-15-8-9-26-11-15/h2-7,10,12-13,15,26H,8-9,11H2,1H3,(H,28,31)(H,27,29,30)/t15-/m0/s1
InChIKeyOQEAMQYNXJCDOO-HNNXBMFYSA-N
XLogP4.34
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 162663847) is 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide is COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)N[C@H]4CCNC4)c(F)c3)nc12.
What is the InChIKey of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is OQEAMQYNXJCDOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-32-20-5-3-2-4-16(20)18-13-33-21-12-27-24(30-22(18)21)29-14-6-7-17(19(25)10-14)23(31)28-15-8-9-26-11-15/h2-7,10,12-13,15,26H,8-9,11H2,1H3,(H,28,31)(H,27,29,30)/t15-/m0/s1.
What are the key properties of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide?
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 463.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 162663847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).