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

C29H33FN6O3S — CID 68702907

IUPAC1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
SMILESCC1CCCN1CC1(O)CCN(S(=O)(=O)c2ccc(Nc3nccc(-n4ccc5c(F)cccc54)n3)cc2)CC1
InChIInChI=1S/C29H33FN6O3S/c1-21-4-3-16-34(21)20-29(37)13-18-35(19-14-29)40(38,39)23-9-7-22(8-10-23)32-28-31-15-11-27(33-28)36-17-12-24-25(30)5-2-6-26(24)36/h2,5-12,15,17,21,37H,3-4,13-14,16,18-20H2,1H3,(H,31,32,33)
InChIKeyUKLPMCKBAZUWEX-UHFFFAOYSA-N
MW564.69 g/mol
LogP4.30
Rot. Bonds7

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

1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol (PubChem CID 68702907) has the molecular formula C29H33FN6O3S and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
PubChem CID68702907
Molecular FormulaC29H33FN6O3S
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Name1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
SMILESCC1CCCN1CC1(O)CCN(S(=O)(=O)c2ccc(Nc3nccc(-n4ccc5c(F)cccc54)n3)cc2)CC1
InChIInChI=1S/C29H33FN6O3S/c1-21-4-3-16-34(21)20-29(37)13-18-35(19-14-29)40(38,39)23-9-7-22(8-10-23)32-28-31-15-11-27(33-28)36-17-12-24-25(30)5-2-6-26(24)36/h2,5-12,15,17,21,37H,3-4,13-14,16,18-20H2,1H3,(H,31,32,33)
InChIKeyUKLPMCKBAZUWEX-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?
The IUPAC name of 1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol (CID 68702907) is 1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol is CC1CCCN1CC1(O)CCN(S(=O)(=O)c2ccc(Nc3nccc(-n4ccc5c(F)cccc54)n3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?
The InChIKey is UKLPMCKBAZUWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3S/c1-21-4-3-16-34(21)20-29(37)13-18-35(19-14-29)40(38,39)23-9-7-22(8-10-23)32-28-31-15-11-27(33-28)36-17-12-24-25(30)5-2-6-26(24)36/h2,5-12,15,17,21,37H,3-4,13-14,16,18-20H2,1H3,(H,31,32,33).
What are the key properties of 1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?
1-[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(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-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 68702907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).