8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine

C23H30F2N4O2 — CID 137420141

IUPAC8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
SMILESFC1(F)CC[C@H](Nc2ncc3c(OC4CCOCC4)ncc(C4CCCCC4)c3n2)C1
InChIInChI=1S/C23H30F2N4O2/c24-23(25)9-6-16(12-23)28-22-27-14-19-20(29-22)18(15-4-2-1-3-5-15)13-26-21(19)31-17-7-10-30-11-8-17/h13-17H,1-12H2,(H,27,28,29)/t16-/m0/s1
InChIKeyMLMPXHGOQZFJPE-INIZCTEOSA-N
MW432.52 g/mol
LogP5.23
Rot. Bonds5

About 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine

8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 137420141) has the molecular formula C23H30F2N4O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
PubChem CID137420141
Molecular FormulaC23H30F2N4O2
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
SMILESFC1(F)CC[C@H](Nc2ncc3c(OC4CCOCC4)ncc(C4CCCCC4)c3n2)C1
InChIInChI=1S/C23H30F2N4O2/c24-23(25)9-6-16(12-23)28-22-27-14-19-20(29-22)18(15-4-2-1-3-5-15)13-26-21(19)31-17-7-10-30-11-8-17/h13-17H,1-12H2,(H,27,28,29)/t16-/m0/s1
InChIKeyMLMPXHGOQZFJPE-INIZCTEOSA-N
XLogP5.23
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine (CID 137420141) is 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine is FC1(F)CC[C@H](Nc2ncc3c(OC4CCOCC4)ncc(C4CCCCC4)c3n2)C1.
What is the InChIKey of 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is MLMPXHGOQZFJPE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30F2N4O2/c24-23(25)9-6-16(12-23)28-22-27-14-19-20(29-22)18(15-4-2-1-3-5-15)13-26-21(19)31-17-7-10-30-11-8-17/h13-17H,1-12H2,(H,27,28,29)/t16-/m0/s1.
What are the key properties of 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine?
8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 432.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 137420141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).