6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid

C20H26FN5O3 — CID 170437916

IUPAC6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC[C@H](F)CNc1ncc(-c2ccc(C(=O)O)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H26FN5O3/c1-2-13(21)10-23-20-24-11-16(17-8-3-12(9-22-17)19(28)29)18(26-20)25-14-4-6-15(27)7-5-14/h3,8-9,11,13-15,27H,2,4-7,10H2,1H3,(H,28,29)(H2,23,24,25,26)/t13-,14?,15?/m0/s1
InChIKeyAKVVBMPNVVOQJS-NFOMZHRRSA-N
MW403.46 g/mol
LogP3.11
Rot. Bonds8

About 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid

6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 170437916) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID170437916
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Name6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC[C@H](F)CNc1ncc(-c2ccc(C(=O)O)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H26FN5O3/c1-2-13(21)10-23-20-24-11-16(17-8-3-12(9-22-17)19(28)29)18(26-20)25-14-4-6-15(27)7-5-14/h3,8-9,11,13-15,27H,2,4-7,10H2,1H3,(H,28,29)(H2,23,24,25,26)/t13-,14?,15?/m0/s1
InChIKeyAKVVBMPNVVOQJS-NFOMZHRRSA-N
XLogP3.11
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-[[2-[[(2R)-2-fluorobutyl]amino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437926
4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437551
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-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437420
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-[5-(oxolan-3-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170445767
4-[[2-[[(2R,3S)-2,3-difluorobutyl]amino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170445682
[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
[4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[4-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 170437637
4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 129131936
tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 118439946

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 170437916) is 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid is CC[C@H](F)CNc1ncc(-c2ccc(C(=O)O)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is AKVVBMPNVVOQJS-NFOMZHRRSA-N. The full InChI is InChI=1S/C20H26FN5O3/c1-2-13(21)10-23-20-24-11-16(17-8-3-12(9-22-17)19(28)29)18(26-20)25-14-4-6-15(27)7-5-14/h3,8-9,11,13-15,27H,2,4-7,10H2,1H3,(H,28,29)(H2,23,24,25,26)/t13-,14?,15?/m0/s1.
What are the key properties of 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 170437916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).