[4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol

C29H30FN5O3S — CID 59242848

IUPAC[4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol
SMILESN[C@H](c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(CO)cc4)n3)cc2)CC1
InChIInChI=1S/C29H30FN5O3S/c30-24-7-5-22(6-8-24)28(31)23-14-17-35(18-15-23)39(37,38)26-11-9-25(10-12-26)33-29-32-16-13-27(34-29)21-3-1-20(19-36)2-4-21/h1-13,16,23,28,36H,14-15,17-19,31H2,(H,32,33,34)/t28-/m1/s1
InChIKeyYEUDSRLEQFQRIA-MUUNZHRXSA-N
MW547.66 g/mol
LogP4.62
Rot. Bonds8

About [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol

[4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol (PubChem CID 59242848) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol
PubChem CID59242848
Molecular FormulaC29H30FN5O3S
Molecular Weight547.66 g/mol
Exact Mass547.21
IUPAC Name[4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol
SMILESN[C@H](c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(CO)cc4)n3)cc2)CC1
InChIInChI=1S/C29H30FN5O3S/c30-24-7-5-22(6-8-24)28(31)23-14-17-35(18-15-23)39(37,38)26-11-9-25(10-12-26)33-29-32-16-13-27(34-29)21-3-1-20(19-36)2-4-21/h1-13,16,23,28,36H,14-15,17-19,31H2,(H,32,33,34)/t28-/m1/s1
InChIKeyYEUDSRLEQFQRIA-MUUNZHRXSA-N
XLogP4.62
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol (CID 59242848) is [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol is N[C@H](c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(CO)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol?
The InChIKey is YEUDSRLEQFQRIA-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30FN5O3S/c30-24-7-5-22(6-8-24)28(31)23-14-17-35(18-15-23)39(37,38)26-11-9-25(10-12-26)33-29-32-16-13-27(34-29)21-3-1-20(19-36)2-4-21/h1-13,16,23,28,36H,14-15,17-19,31H2,(H,32,33,34)/t28-/m1/s1.
What are the key properties of [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol?
[4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol has a molecular weight of 547.66 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 59242848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).