8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one

C22H21ClFN7O2 — CID 170711712

IUPAC8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC(Oc4cnn(C)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C22H21ClFN7O2/c1-12-26-19-18(16-5-4-13(23)8-17(16)24)27-22(28-20(19)21(32)30(12)3)31-7-6-14(11-31)33-15-9-25-29(2)10-15/h4-5,8-10,14H,6-7,11H2,1-3H3
InChIKeyNKRBZPVCDJHDDB-UHFFFAOYSA-N
MW469.91 g/mol
LogP2.88
Rot. Bonds4

About 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one

8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 170711712) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
PubChem CID170711712
Molecular FormulaC22H21ClFN7O2
Molecular Weight469.91 g/mol
Exact Mass469.14
IUPAC Name8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC(Oc4cnn(C)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C22H21ClFN7O2/c1-12-26-19-18(16-5-4-13(23)8-17(16)24)27-22(28-20(19)21(32)30(12)3)31-7-6-14(11-31)33-15-9-25-29(2)10-15/h4-5,8-10,14H,6-7,11H2,1-3H3
InChIKeyNKRBZPVCDJHDDB-UHFFFAOYSA-N
XLogP2.88
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one (CID 170711712) is 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC(Oc4cnn(C)c4)C3)nc2c(=O)n1C.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is NKRBZPVCDJHDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c1-12-26-19-18(16-5-4-13(23)8-17(16)24)27-22(28-20(19)21(32)30(12)3)31-7-6-14(11-31)33-15-9-25-29(2)10-15/h4-5,8-10,14H,6-7,11H2,1-3H3.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 469.91 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 170711712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).