[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone

C27H33N5O2S — CID 58716820

IUPAC[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(C)CO)cc4)n3)cc2)CCN1
InChIInChI=1S/C27H33N5O2S/c1-19-16-32(15-14-28-19)25(34)21-4-8-22(9-5-21)30-26-29-13-12-24(31-26)20-6-10-23(11-7-20)35-18-27(2,3)17-33/h4-13,19,28,33H,14-18H2,1-3H3,(H,29,30,31)/t19-/m1/s1
InChIKeyPLRRBNKWSSWERM-LJQANCHMSA-N
MW491.66 g/mol
LogP4.43
Rot. Bonds8

About [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone

[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 58716820) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID58716820
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(C)CO)cc4)n3)cc2)CCN1
InChIInChI=1S/C27H33N5O2S/c1-19-16-32(15-14-28-19)25(34)21-4-8-22(9-5-21)30-26-29-13-12-24(31-26)20-6-10-23(11-7-20)35-18-27(2,3)17-33/h4-13,19,28,33H,14-18H2,1-3H3,(H,29,30,31)/t19-/m1/s1
InChIKeyPLRRBNKWSSWERM-LJQANCHMSA-N
XLogP4.43
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone (CID 58716820) is [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(C)CO)cc4)n3)cc2)CCN1.
What is the InChIKey of [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is PLRRBNKWSSWERM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-19-16-32(15-14-28-19)25(34)21-4-8-22(9-5-21)30-26-29-13-12-24(31-26)20-6-10-23(11-7-20)35-18-27(2,3)17-33/h4-13,19,28,33H,14-18H2,1-3H3,(H,29,30,31)/t19-/m1/s1.
What are the key properties of [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 491.66 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 58716820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).