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

C27H34N6O — CID 66839064

IUPAC[5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESCc1cc(CO)cnc1N1CCN(c2cc(-c3ccccc3)nc(N3CCCC3C)n2)C(C)C1
InChIInChI=1S/C27H34N6O/c1-19-14-22(18-34)16-28-26(19)31-12-13-32(21(3)17-31)25-15-24(23-9-5-4-6-10-23)29-27(30-25)33-11-7-8-20(33)2/h4-6,9-10,14-16,20-21,34H,7-8,11-13,17-18H2,1-3H3
InChIKeyAKGBFWUXDSUCAY-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.04
Rot. Bonds5

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

[5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 66839064) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is [5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
PubChem CID66839064
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name[5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESCc1cc(CO)cnc1N1CCN(c2cc(-c3ccccc3)nc(N3CCCC3C)n2)C(C)C1
InChIInChI=1S/C27H34N6O/c1-19-14-22(18-34)16-28-26(19)31-12-13-32(21(3)17-31)25-15-24(23-9-5-4-6-10-23)29-27(30-25)33-11-7-8-20(33)2/h4-6,9-10,14-16,20-21,34H,7-8,11-13,17-18H2,1-3H3
InChIKeyAKGBFWUXDSUCAY-UHFFFAOYSA-N
XLogP4.04
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 59168319
[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
N-(2-hydroxyethyl)-5-methyl-6-[(3R)-3-methyl-4-[6-(6-methyl-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 66838879
4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
CID 70990736
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 66838862
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
6-[(3R)-4-[2-(dimethylamino)-6-phenylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxamide
CID 11524819
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-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 66838813
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
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
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

Frequently Asked Questions

What is the IUPAC name of [5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol (CID 66839064) is [5-methyl-6-[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-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol is Cc1cc(CO)cnc1N1CCN(c2cc(-c3ccccc3)nc(N3CCCC3C)n2)C(C)C1.
What is the InChIKey of [5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is AKGBFWUXDSUCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-19-14-22(18-34)16-28-26(19)31-12-13-32(21(3)17-31)25-15-24(23-9-5-4-6-10-23)29-27(30-25)33-11-7-8-20(33)2/h4-6,9-10,14-16,20-21,34H,7-8,11-13,17-18H2,1-3H3.
What are the key properties of [5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
[5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 458.61 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 66839064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).