1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol

C29H33FN6O3S — CID 59286989

IUPAC1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol
SMILESC[C@@H]1CCCN1CC1(O)CCN(S(=O)(=O)c2ccc(Nc3nccc(-n4ccc5ccc(F)cc54)n3)cc2)CC1
InChIInChI=1S/C29H33FN6O3S/c1-21-3-2-15-34(21)20-29(37)12-17-35(18-13-29)40(38,39)25-8-6-24(7-9-25)32-28-31-14-10-27(33-28)36-16-11-22-4-5-23(30)19-26(22)36/h4-11,14,16,19,21,37H,2-3,12-13,15,17-18,20H2,1H3,(H,31,32,33)/t21-/m1/s1
InChIKeyHPDMTLKLAZSMMG-OAQYLSRUSA-N
MW564.69 g/mol
LogP4.30
Rot. Bonds7

About 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol

1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol (PubChem CID 59286989) has the molecular formula C29H33FN6O3S and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol
PubChem CID59286989
Molecular FormulaC29H33FN6O3S
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Name1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol
SMILESC[C@@H]1CCCN1CC1(O)CCN(S(=O)(=O)c2ccc(Nc3nccc(-n4ccc5ccc(F)cc54)n3)cc2)CC1
InChIInChI=1S/C29H33FN6O3S/c1-21-3-2-15-34(21)20-29(37)12-17-35(18-13-29)40(38,39)25-8-6-24(7-9-25)32-28-31-14-10-27(33-28)36-16-11-22-4-5-23(30)19-26(22)36/h4-11,14,16,19,21,37H,2-3,12-13,15,17-18,20H2,1H3,(H,31,32,33)/t21-/m1/s1
InChIKeyHPDMTLKLAZSMMG-OAQYLSRUSA-N
XLogP4.30
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol with MolForge

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Related Compounds

1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
CID 68702907
1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
CID 68586128
1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 59242877
1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
CID 175200552
4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol
CID 59274897
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidin-4-ol
CID 59274804
1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol
CID 59274825
2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 59274781
3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 162517055
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274695
N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 68706910

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol (CID 59286989) is 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol is C[C@@H]1CCCN1CC1(O)CCN(S(=O)(=O)c2ccc(Nc3nccc(-n4ccc5ccc(F)cc54)n3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol?
The InChIKey is HPDMTLKLAZSMMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33FN6O3S/c1-21-3-2-15-34(21)20-29(37)12-17-35(18-13-29)40(38,39)25-8-6-24(7-9-25)32-28-31-14-10-27(33-28)36-16-11-22-4-5-23(30)19-26(22)36/h4-11,14,16,19,21,37H,2-3,12-13,15,17-18,20H2,1H3,(H,31,32,33)/t21-/m1/s1.
What are the key properties of 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol?
1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol has a molecular weight of 564.69 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 59286989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).