1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one

C18H27F2N7O — CID 130469767

IUPAC1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one
SMILESCC(Nc1nccc(N2CCN(C)C2=O)n1)/C(N)=C/NC1CCC(F)(F)CC1
InChIInChI=1S/C18H27F2N7O/c1-12(14(21)11-23-13-3-6-18(19,20)7-4-13)24-16-22-8-5-15(25-16)27-10-9-26(2)17(27)28/h5,8,11-13,23H,3-4,6-7,9-10,21H2,1-2H3,(H,22,24,25)/b14-11-
InChIKeyCCMJZGPUBXURTE-KAMYIIQDSA-N
MW395.46 g/mol
LogP2.12
Rot. Bonds6

About 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one

1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one (PubChem CID 130469767) has the molecular formula C18H27F2N7O and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one
PubChem CID130469767
Molecular FormulaC18H27F2N7O
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Name1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one
SMILESCC(Nc1nccc(N2CCN(C)C2=O)n1)/C(N)=C/NC1CCC(F)(F)CC1
InChIInChI=1S/C18H27F2N7O/c1-12(14(21)11-23-13-3-6-18(19,20)7-4-13)24-16-22-8-5-15(25-16)27-10-9-26(2)17(27)28/h5,8,11-13,23H,3-4,6-7,9-10,21H2,1-2H3,(H,22,24,25)/b14-11-
InChIKeyCCMJZGPUBXURTE-KAMYIIQDSA-N
XLogP2.12
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one (CID 130469767) is 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one is CC(Nc1nccc(N2CCN(C)C2=O)n1)/C(N)=C/NC1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one?
The InChIKey is CCMJZGPUBXURTE-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H27F2N7O/c1-12(14(21)11-23-13-3-6-18(19,20)7-4-13)24-16-22-8-5-15(25-16)27-10-9-26(2)17(27)28/h5,8,11-13,23H,3-4,6-7,9-10,21H2,1-2H3,(H,22,24,25)/b14-11-.
What are the key properties of 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one?
1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one has a molecular weight of 395.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(Z)-3-amino-4-[(4,4-difluorocyclohexyl)amino]but-3-en-2-yl]amino]pyrimidin-4-yl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 130469767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).