[6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate

C24H23FN6O4S — CID 175078857

IUPAC[6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate
SMILESCc1nc2ccc(-c3nc(Nc4ccc(CS(=O)(=O)OC=O)cn4)ncc3F)cc2n1C1CCCC1
InChIInChI=1S/C24H23FN6O4S/c1-15-28-20-8-7-17(10-21(20)31(15)18-4-2-3-5-18)23-19(25)12-27-24(30-23)29-22-9-6-16(11-26-22)13-36(33,34)35-14-32/h6-12,14,18H,2-5,13H2,1H3,(H,26,27,29,30)
InChIKeyJXWVRUVHPWWILP-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.20
Rot. Bonds8

About [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate

[6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate (PubChem CID 175078857) has the molecular formula C24H23FN6O4S and a molecular weight of 510.55 g/mol. Its IUPAC name is [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate.

Molecular Properties

Compound Name[6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate
PubChem CID175078857
Molecular FormulaC24H23FN6O4S
Molecular Weight510.55 g/mol
Exact Mass510.15
IUPAC Name[6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate
SMILESCc1nc2ccc(-c3nc(Nc4ccc(CS(=O)(=O)OC=O)cn4)ncc3F)cc2n1C1CCCC1
InChIInChI=1S/C24H23FN6O4S/c1-15-28-20-8-7-17(10-21(20)31(15)18-4-2-3-5-18)23-19(25)12-27-24(30-23)29-22-9-6-16(11-26-22)13-36(33,34)35-14-32/h6-12,14,18H,2-5,13H2,1H3,(H,26,27,29,30)
InChIKeyJXWVRUVHPWWILP-UHFFFAOYSA-N
XLogP4.20
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 130310821
[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 118859999
4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-(5-ethyl-6-propyl-2-pyridinyl)-5-fluoropyrimidin-2-amine
CID 130197124
4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 169073903
N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 169073900
4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine
CID 145006748
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859871
N-[5-[(4-deuteriopiperidin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 175880453
N-[5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859994
1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
CID 130196666
6-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine
CID 122667330
[1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol
CID 145006872

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate?
The IUPAC name of [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate (CID 175078857) is [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate.
What is the SMILES notation for [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate?
The canonical SMILES for [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate is Cc1nc2ccc(-c3nc(Nc4ccc(CS(=O)(=O)OC=O)cn4)ncc3F)cc2n1C1CCCC1.
What is the InChIKey of [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate?
The InChIKey is JXWVRUVHPWWILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4S/c1-15-28-20-8-7-17(10-21(20)31(15)18-4-2-3-5-18)23-19(25)12-27-24(30-23)29-22-9-6-16(11-26-22)13-36(33,34)35-14-32/h6-12,14,18H,2-5,13H2,1H3,(H,26,27,29,30).
What are the key properties of [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate?
[6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate has a molecular weight of 510.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate is sourced from PubChem (CID 175078857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).