4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C24H34FN5O2 — CID 170445767

IUPAC4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC[C@H](F)CNc1ncc(-c2ccc(CC3CCOC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H34FN5O2/c1-2-18(25)13-27-24-28-14-21(23(30-24)29-19-4-6-20(31)7-5-19)22-8-3-16(12-26-22)11-17-9-10-32-15-17/h3,8,12,14,17-20,31H,2,4-7,9-11,13,15H2,1H3,(H2,27,28,29,30)/t17?,18-,19?,20?/m0/s1
InChIKeyVXBYXRWVQNMKIY-MRXCCOFVSA-N
MW443.57 g/mol
LogP3.99
Rot. Bonds9

About 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 170445767) has the molecular formula C24H34FN5O2 and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID170445767
Molecular FormulaC24H34FN5O2
Molecular Weight443.57 g/mol
Exact Mass443.27
IUPAC Name4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC[C@H](F)CNc1ncc(-c2ccc(CC3CCOC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H34FN5O2/c1-2-18(25)13-27-24-28-14-21(23(30-24)29-19-4-6-20(31)7-5-19)22-8-3-16(12-26-22)11-17-9-10-32-15-17/h3,8,12,14,17-20,31H,2,4-7,9-11,13,15H2,1H3,(H2,27,28,29,30)/t17?,18-,19?,20?/m0/s1
InChIKeyVXBYXRWVQNMKIY-MRXCCOFVSA-N
XLogP3.99
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437551
4-[[2-[[(2R)-2-fluorobutyl]amino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437926
6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 170437916
4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437866
4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437420
4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 129131936
4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 162237347
1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
CID 170437488
4-[[2-[[(2R,3S)-2,3-difluorobutyl]amino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170445682
tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 118439946
[4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 170437455
4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439784

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 170445767) is 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CC[C@H](F)CNc1ncc(-c2ccc(CC3CCOC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is VXBYXRWVQNMKIY-MRXCCOFVSA-N. The full InChI is InChI=1S/C24H34FN5O2/c1-2-18(25)13-27-24-28-14-21(23(30-24)29-19-4-6-20(31)7-5-19)22-8-3-16(12-26-22)11-17-9-10-32-15-17/h3,8,12,14,17-20,31H,2,4-7,9-11,13,15H2,1H3,(H2,27,28,29,30)/t17?,18-,19?,20?/m0/s1.
What are the key properties of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 443.57 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 170445767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).