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

C19H25F2N5O — CID 170437420

IUPAC4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC[C@H](F)CNc1ncc(-c2cc(F)ccn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H25F2N5O/c1-2-12(20)10-23-19-24-11-16(17-9-13(21)7-8-22-17)18(26-19)25-14-3-5-15(27)6-4-14/h7-9,11-12,14-15,27H,2-6,10H2,1H3,(H2,23,24,25,26)/t12-,14?,15?/m0/s1
InChIKeyFFFSINFBPQDMMS-GRTSSRMGSA-N
MW377.44 g/mol
LogP3.55
Rot. Bonds7

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

4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 170437420) has the molecular formula C19H25F2N5O and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID170437420
Molecular FormulaC19H25F2N5O
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC[C@H](F)CNc1ncc(-c2cc(F)ccn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H25F2N5O/c1-2-12(20)10-23-19-24-11-16(17-9-13(21)7-8-22-17)18(26-19)25-14-3-5-15(27)6-4-14/h7-9,11-12,14-15,27H,2-6,10H2,1H3,(H2,23,24,25,26)/t12-,14?,15?/m0/s1
InChIKeyFFFSINFBPQDMMS-GRTSSRMGSA-N
XLogP3.55
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 170437420) is 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is CC[C@H](F)CNc1ncc(-c2cc(F)ccn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is FFFSINFBPQDMMS-GRTSSRMGSA-N. The full InChI is InChI=1S/C19H25F2N5O/c1-2-12(20)10-23-19-24-11-16(17-9-13(21)7-8-22-17)18(26-19)25-14-3-5-15(27)6-4-14/h7-9,11-12,14-15,27H,2-6,10H2,1H3,(H2,23,24,25,26)/t12-,14?,15?/m0/s1.
What are the key properties of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 377.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(4-fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 170437420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).