6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine

C27H35F2N7O2 — CID 46871000

IUPAC6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine
SMILESFC(F)c1nc2ccccc2n1-c1cc(NCC2CCC(N3CCOCC3)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H35F2N7O2/c28-25(29)26-31-21-3-1-2-4-22(21)36(26)24-17-23(32-27(33-24)35-11-15-38-16-12-35)30-18-19-5-7-20(8-6-19)34-9-13-37-14-10-34/h1-4,17,19-20,25H,5-16,18H2,(H,30,32,33)
InChIKeyXAQKWEKJNZUNJV-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.89
Rot. Bonds7

About 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine

6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine (PubChem CID 46871000) has the molecular formula C27H35F2N7O2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine
PubChem CID46871000
Molecular FormulaC27H35F2N7O2
Molecular Weight527.62 g/mol
Exact Mass527.28
IUPAC Name6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine
SMILESFC(F)c1nc2ccccc2n1-c1cc(NCC2CCC(N3CCOCC3)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H35F2N7O2/c28-25(29)26-31-21-3-1-2-4-22(21)36(26)24-17-23(32-27(33-24)35-11-15-38-16-12-35)30-18-19-5-7-20(8-6-19)34-9-13-37-14-10-34/h1-4,17,19-20,25H,5-16,18H2,(H,30,32,33)
InChIKeyXAQKWEKJNZUNJV-UHFFFAOYSA-N
XLogP3.89
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 75238511
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine
CID 162544076
4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine
CID 118892134
2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 162544123
4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine
CID 67980095
3-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-5-(fluoromethyl)-1,3-oxazolidin-2-one
CID 67980372
N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine
CID 88569366
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
CID 88569335
4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one
CID 118892240
2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 25057978
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine
CID 67980709
3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal
CID 153225514

Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine (CID 46871000) is 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine is FC(F)c1nc2ccccc2n1-c1cc(NCC2CCC(N3CCOCC3)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine?
The InChIKey is XAQKWEKJNZUNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N7O2/c28-25(29)26-31-21-3-1-2-4-22(21)36(26)24-17-23(32-27(33-24)35-11-15-38-16-12-35)30-18-19-5-7-20(8-6-19)34-9-13-37-14-10-34/h1-4,17,19-20,25H,5-16,18H2,(H,30,32,33).
What are the key properties of 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine?
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine has a molecular weight of 527.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 46871000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).