1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine

C40H41Cl2FN12O3 — CID 158837345

About 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine

1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine (PubChem CID 158837345) has the molecular formula C40H41Cl2FN12O3 and a molecular weight of 827.75 g/mol. Its IUPAC name is 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine
• PubChem CID: 158837345
• Molecular Formula: C40H41Cl2FN12O3
• Molecular Weight: 827.75 g/mol
• Exact Mass: 826.28
• IUPAC Name: 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine
• SMILES: CC(F)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1.CC(O)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1
• InChI: InChI=1S/C20H20ClFN6O.C20H21ClN6O2/c1-13(22)16-6-7-28(26-16)19-24-17(23-15-4-2-14(21)3-5-15)8-18(25-19)27-9-20(10-27)11-29-12-20;1-13(28)16-6-7-27(25-16)19-23-17(22-15-4-2-14(21)3-5-15)8-18(24-19)26-9-20(10-26)11-29-12-20/h2-8,13H,9-12H2,1H3,(H,23,24,25);2-8,13,28H,9-12H2,1H3,(H,22,23,24)
• InChIKey: IXUNETAFULPEIE-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.75
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine?

The IUPAC name of 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine (CID 158837345) is 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine.

What is the SMILES notation for 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine?

The canonical SMILES for 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine is CC(F)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1.CC(O)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1.

What is the InChIKey of 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine?

The InChIKey is IXUNETAFULPEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O.C20H21ClN6O2/c1-13(22)16-6-7-28(26-16)19-24-17(23-15-4-2-14(21)3-5-15)8-18(25-19)27-9-20(10-27)11-29-12-20;1-13(28)16-6-7-27(25-16)19-23-17(22-15-4-2-14(21)3-5-15)8-18(24-19)26-9-20(10-26)11-29-12-20/h2-8,13H,9-12H2,1H3,(H,23,24,25);2-8,13,28H,9-12H2,1H3,(H,22,23,24).

What are the key properties of 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine?

1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine has a molecular weight of 827.75 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;N-(4-chlorophenyl)-2-[3-(1-fluoroethyl)pyrazol-1-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 158837345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).