8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one

C23H27F2N7O2 — CID 170711550

IUPAC8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(C3CC4(C3)CC(F)(F)C4)nc(N3CCOC(c4cnn(C)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C23H27F2N7O2/c1-13-27-18-17(14-6-22(7-14)11-23(24,25)12-22)28-21(29-19(18)20(33)31(13)3)32-4-5-34-16(10-32)15-8-26-30(2)9-15/h8-9,14,16H,4-7,10-12H2,1-3H3
InChIKeyVMJSSEWTXIITNU-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.64
Rot. Bonds3

About 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one

8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 170711550) has the molecular formula C23H27F2N7O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
PubChem CID170711550
Molecular FormulaC23H27F2N7O2
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Name8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(C3CC4(C3)CC(F)(F)C4)nc(N3CCOC(c4cnn(C)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C23H27F2N7O2/c1-13-27-18-17(14-6-22(7-14)11-23(24,25)12-22)28-21(29-19(18)20(33)31(13)3)32-4-5-34-16(10-32)15-8-26-30(2)9-15/h8-9,14,16H,4-7,10-12H2,1-3H3
InChIKeyVMJSSEWTXIITNU-UHFFFAOYSA-N
XLogP2.64
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (CID 170711550) is 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(C3CC4(C3)CC(F)(F)C4)nc(N3CCOC(c4cnn(C)c4)C3)nc2c(=O)n1C.
What is the InChIKey of 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is VMJSSEWTXIITNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O2/c1-13-27-18-17(14-6-22(7-14)11-23(24,25)12-22)28-21(29-19(18)20(33)31(13)3)32-4-5-34-16(10-32)15-8-26-30(2)9-15/h8-9,14,16H,4-7,10-12H2,1-3H3.
What are the key properties of 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 471.51 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 170711550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).