1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol

C20H26N4O — CID 141116696

IUPAC1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol
SMILESOC1(c2ccc(-c3ncccn3)cc2)CCC(N[C@H]2CCNC2)CC1
InChIInChI=1S/C20H26N4O/c25-20(9-6-17(7-10-20)24-18-8-13-21-14-18)16-4-2-15(3-5-16)19-22-11-1-12-23-19/h1-5,11-12,17-18,21,24-25H,6-10,13-14H2/t17?,18-,20?/m0/s1
InChIKeyYIDOVXFGOXAAJK-FDYSRKEFSA-N
MW338.45 g/mol
LogP2.23
Rot. Bonds4

About 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol

1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol (PubChem CID 141116696) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol
PubChem CID141116696
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol
SMILESOC1(c2ccc(-c3ncccn3)cc2)CCC(N[C@H]2CCNC2)CC1
InChIInChI=1S/C20H26N4O/c25-20(9-6-17(7-10-20)24-18-8-13-21-14-18)16-4-2-15(3-5-16)19-22-11-1-12-23-19/h1-5,11-12,17-18,21,24-25H,6-10,13-14H2/t17?,18-,20?/m0/s1
InChIKeyYIDOVXFGOXAAJK-FDYSRKEFSA-N
XLogP2.23
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol (CID 141116696) is 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol is OC1(c2ccc(-c3ncccn3)cc2)CCC(N[C@H]2CCNC2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol?
The InChIKey is YIDOVXFGOXAAJK-FDYSRKEFSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(9-6-17(7-10-20)24-18-8-13-21-14-18)16-4-2-15(3-5-16)19-22-11-1-12-23-19/h1-5,11-12,17-18,21,24-25H,6-10,13-14H2/t17?,18-,20?/m0/s1.
What are the key properties of 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol?
1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol has a molecular weight of 338.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 141116696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).