2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol

C25H29F2N5O3S — CID 164570350

IUPAC2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol
SMILESCc1cc(C(C)(C)O)c2cc(-c3nc(NC4CCN(S(=O)(=O)C5CC5)CC4)ncc3F)cc(F)c2n1
InChIInChI=1S/C25H29F2N5O3S/c1-14-10-19(25(2,3)33)18-11-15(12-20(26)23(18)29-14)22-21(27)13-28-24(31-22)30-16-6-8-32(9-7-16)36(34,35)17-4-5-17/h10-13,16-17,33H,4-9H2,1-3H3,(H,28,30,31)
InChIKeySFJTWBLRWRTHAJ-UHFFFAOYSA-N
MW517.60 g/mol
LogP3.87
Rot. Bonds6

About 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol

2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol (PubChem CID 164570350) has the molecular formula C25H29F2N5O3S and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol
PubChem CID164570350
Molecular FormulaC25H29F2N5O3S
Molecular Weight517.60 g/mol
Exact Mass517.20
IUPAC Name2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol
SMILESCc1cc(C(C)(C)O)c2cc(-c3nc(NC4CCN(S(=O)(=O)C5CC5)CC4)ncc3F)cc(F)c2n1
InChIInChI=1S/C25H29F2N5O3S/c1-14-10-19(25(2,3)33)18-11-15(12-20(26)23(18)29-14)22-21(27)13-28-24(31-22)30-16-6-8-32(9-7-16)36(34,35)17-4-5-17/h10-13,16-17,33H,4-9H2,1-3H3,(H,28,30,31)
InChIKeySFJTWBLRWRTHAJ-UHFFFAOYSA-N
XLogP3.87
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-fluoropyrimidin-2-amine
CID 164570396
(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171486515
8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid
CID 164570492
2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-2-methylquinolin-4-yl]propan-2-ol
CID 163381282
4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175753471
4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 170319612
4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617204
N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
CID 171362269
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365
4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 91381147
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one
CID 171483362
5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483359

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol?
The IUPAC name of 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol (CID 164570350) is 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol?
The canonical SMILES for 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol is Cc1cc(C(C)(C)O)c2cc(-c3nc(NC4CCN(S(=O)(=O)C5CC5)CC4)ncc3F)cc(F)c2n1.
What is the InChIKey of 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol?
The InChIKey is SFJTWBLRWRTHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O3S/c1-14-10-19(25(2,3)33)18-11-15(12-20(26)23(18)29-14)22-21(27)13-28-24(31-22)30-16-6-8-32(9-7-16)36(34,35)17-4-5-17/h10-13,16-17,33H,4-9H2,1-3H3,(H,28,30,31).
What are the key properties of 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol?
2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol has a molecular weight of 517.60 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol is sourced from PubChem (CID 164570350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).