1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one

C24H34FN7O2 — CID 170610940

IUPAC1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one
SMILESCC[C@H](F)CNc1ncc(-c2ccc(N3CCN(C)CC3=O)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H34FN7O2/c1-3-16(25)12-27-24-28-14-20(23(30-24)29-17-4-7-19(33)8-5-17)21-9-6-18(13-26-21)32-11-10-31(2)15-22(32)34/h6,9,13-14,16-17,19,33H,3-5,7-8,10-12,15H2,1-2H3,(H2,27,28,29,30)/t16-,17?,19?/m0/s1
InChIKeyJMOUCUQUGYQFKG-MUYFXNHWSA-N
MW471.58 g/mol
LogP2.69
Rot. Bonds8

About 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one

1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one (PubChem CID 170610940) has the molecular formula C24H34FN7O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one
PubChem CID170610940
Molecular FormulaC24H34FN7O2
Molecular Weight471.58 g/mol
Exact Mass471.28
IUPAC Name1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one
SMILESCC[C@H](F)CNc1ncc(-c2ccc(N3CCN(C)CC3=O)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H34FN7O2/c1-3-16(25)12-27-24-28-14-20(23(30-24)29-17-4-7-19(33)8-5-17)21-9-6-18(13-26-21)32-11-10-31(2)15-22(32)34/h6,9,13-14,16-17,19,33H,3-5,7-8,10-12,15H2,1-2H3,(H2,27,28,29,30)/t16-,17?,19?/m0/s1
InChIKeyJMOUCUQUGYQFKG-MUYFXNHWSA-N
XLogP2.69
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one with MolForge

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Related Compounds

2-(Butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-[[4-(1H-imidazol-1-yl)phenyl]methyl]-5-pyrimidinecarboxamide
CID 71721525
Trans-4-{[2-(Butylamino)-5-(Pyridin-2-Yl)pyrimidin-4-Yl]amino}cyclohexanol
CID 71819732
4-(cyclohexylmethyl)-6-(pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272888
4-(cyclohexylmethyl)-6-(2-methoxypyrimidin-5-yl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45273827
6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 72792627
4-[[2-(Butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792907
4-[[2-(Butylamino)-5-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792909
4-[[2-(Butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72793607
trans-2-amino-8-(4-hydroxycyclohexyl)-4-methyl-6-(6-methylpyridin-3-yl)pteridin-7(8H)-one
CID 49800133
6-(4-fluorophenyl)-4-(pyridin-3-ylmethyl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45268626
6-(4-fluorophenyl)-4-(pyridin-2-ylmethyl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45269469
6-(2-methoxypyrimidin-5-yl)-2-(2-morpholinoethylamino)-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272901

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one?
The IUPAC name of 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one (CID 170610940) is 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one?
The canonical SMILES for 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one is CC[C@H](F)CNc1ncc(-c2ccc(N3CCN(C)CC3=O)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one?
The InChIKey is JMOUCUQUGYQFKG-MUYFXNHWSA-N. The full InChI is InChI=1S/C24H34FN7O2/c1-3-16(25)12-27-24-28-14-20(23(30-24)29-17-4-7-19(33)8-5-17)21-9-6-18(13-26-21)32-11-10-31(2)15-22(32)34/h6,9,13-14,16-17,19,33H,3-5,7-8,10-12,15H2,1-2H3,(H2,27,28,29,30)/t16-,17?,19?/m0/s1.
What are the key properties of 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one?
1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one has a molecular weight of 471.58 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one is sourced from PubChem (CID 170610940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).