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

C22H31F2N5O — CID 170437551

IUPAC4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC[C@H](F)CNc1ncc(-c2ccc(CCCF)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H31F2N5O/c1-2-16(24)13-26-22-27-14-19(20-10-5-15(12-25-20)4-3-11-23)21(29-22)28-17-6-8-18(30)9-7-17/h5,10,12,14,16-18,30H,2-4,6-9,11,13H2,1H3,(H2,26,27,28,29)/t16-,17?,18?/m0/s1
InChIKeyYGHINNIICVCKAD-AOCRQIFASA-N
MW419.52 g/mol
LogP4.32
Rot. Bonds10

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

4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 170437551) has the molecular formula C22H31F2N5O and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID170437551
Molecular FormulaC22H31F2N5O
Molecular Weight419.52 g/mol
Exact Mass419.25
IUPAC Name4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC[C@H](F)CNc1ncc(-c2ccc(CCCF)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H31F2N5O/c1-2-16(24)13-26-22-27-14-19(20-10-5-15(12-25-20)4-3-11-23)21(29-22)28-17-6-8-18(30)9-7-17/h5,10,12,14,16-18,30H,2-4,6-9,11,13H2,1H3,(H2,26,27,28,29)/t16-,17?,18?/m0/s1
InChIKeyYGHINNIICVCKAD-AOCRQIFASA-N
XLogP4.32
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.32
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-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 170437551) is 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CC[C@H](F)CNc1ncc(-c2ccc(CCCF)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is YGHINNIICVCKAD-AOCRQIFASA-N. The full InChI is InChI=1S/C22H31F2N5O/c1-2-16(24)13-26-22-27-14-19(20-10-5-15(12-25-20)4-3-11-23)21(29-22)28-17-6-8-18(30)9-7-17/h5,10,12,14,16-18,30H,2-4,6-9,11,13H2,1H3,(H2,26,27,28,29)/t16-,17?,18?/m0/s1.
What are the key properties of 4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 419.52 g/mol, XLogP of 4.32, 10 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-[5-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 170437551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).