[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol

C26H31ClN6O — CID 59168319

IUPAC[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESCC1CCCN1c1nc(-c2ccccc2)cc(N2CCN(c3ncc(CO)cc3Cl)C[C@H]2C)n1
InChIInChI=1S/C26H31ClN6O/c1-18-7-6-10-33(18)26-29-23(21-8-4-3-5-9-21)14-24(30-26)32-12-11-31(16-19(32)2)25-22(27)13-20(17-34)15-28-25/h3-5,8-9,13-15,18-19,34H,6-7,10-12,16-17H2,1-2H3/t18?,19-/m1/s1
InChIKeyHEFLZKHBEHRVMB-MUMRKEEXSA-N
MW479.03 g/mol
LogP4.39
Rot. Bonds5

About [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol

[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 59168319) has the molecular formula C26H31ClN6O and a molecular weight of 479.03 g/mol. Its IUPAC name is [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
PubChem CID59168319
Molecular FormulaC26H31ClN6O
Molecular Weight479.03 g/mol
Exact Mass478.22
IUPAC Name[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESCC1CCCN1c1nc(-c2ccccc2)cc(N2CCN(c3ncc(CO)cc3Cl)C[C@H]2C)n1
InChIInChI=1S/C26H31ClN6O/c1-18-7-6-10-33(18)26-29-23(21-8-4-3-5-9-21)14-24(30-26)32-12-11-31(16-19(32)2)25-22(27)13-20(17-34)15-28-25/h3-5,8-9,13-15,18-19,34H,6-7,10-12,16-17H2,1-2H3/t18?,19-/m1/s1
InChIKeyHEFLZKHBEHRVMB-MUMRKEEXSA-N
XLogP4.39
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 66839064
[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
CID 11599006
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 66838862
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 66838813
ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 66838944
5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59168291
[5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol
CID 58657801
methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11548572
4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane
CID 142990671
[5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 69216278
4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine
CID 87589309
[5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 11606178

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol (CID 59168319) is [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol is CC1CCCN1c1nc(-c2ccccc2)cc(N2CCN(c3ncc(CO)cc3Cl)C[C@H]2C)n1.
What is the InChIKey of [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is HEFLZKHBEHRVMB-MUMRKEEXSA-N. The full InChI is InChI=1S/C26H31ClN6O/c1-18-7-6-10-33(18)26-29-23(21-8-4-3-5-9-21)14-24(30-26)32-12-11-31(16-19(32)2)25-22(27)13-20(17-34)15-28-25/h3-5,8-9,13-15,18-19,34H,6-7,10-12,16-17H2,1-2H3/t18?,19-/m1/s1.
What are the key properties of [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 479.03 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 59168319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).