6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

C25H31N7O — CID 166661267

IUPAC6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCc1nn(C)c(C2CC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)C(C)C(=O)N3C)n1
InChIInChI=1S/C25H31N7O/c1-14(2)32-16(4)24(33)30(5)20-10-9-18(13-21(20)32)27-25-26-12-11-19(28-25)22-15(3)29-31(6)23(22)17-7-8-17/h9-14,16-17H,7-8H2,1-6H3,(H,26,27,28)
InChIKeyMLFCQUNUVHPOTG-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.39
Rot. Bonds5

About 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 166661267) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID166661267
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCc1nn(C)c(C2CC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)C(C)C(=O)N3C)n1
InChIInChI=1S/C25H31N7O/c1-14(2)32-16(4)24(33)30(5)20-10-9-18(13-21(20)32)27-25-26-12-11-19(28-25)22-15(3)29-31(6)23(22)17-7-8-17/h9-14,16-17H,7-8H2,1-6H3,(H,26,27,28)
InChIKeyMLFCQUNUVHPOTG-UHFFFAOYSA-N
XLogP4.39
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (CID 166661267) is 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is Cc1nn(C)c(C2CC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)C(C)C(=O)N3C)n1.
What is the InChIKey of 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is MLFCQUNUVHPOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-14(2)32-16(4)24(33)30(5)20-10-9-18(13-21(20)32)27-25-26-12-11-19(28-25)22-15(3)29-31(6)23(22)17-7-8-17/h9-14,16-17H,7-8H2,1-6H3,(H,26,27,28).
What are the key properties of 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 445.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(5-cyclopropyl-1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 166661267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).