1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one

C28H29N9O — CID 164624549

IUPAC1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one
SMILESCC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)C(=O)C6)ncnc5c4)n3)ccc2nn1C
InChIInChI=1S/C28H29N9O/c1-17(2)26-21-13-18(5-8-23(21)34-36(26)4)22-9-10-29-28(33-22)32-19-6-7-20-24(14-19)30-16-31-27(20)37-12-11-35(3)25(38)15-37/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,29,32,33)
InChIKeyZMTFZGPLNVXQCA-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.12
Rot. Bonds5

About 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one

1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one (PubChem CID 164624549) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one
PubChem CID164624549
Molecular FormulaC28H29N9O
Molecular Weight507.60 g/mol
Exact Mass507.25
IUPAC Name1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one
SMILESCC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)C(=O)C6)ncnc5c4)n3)ccc2nn1C
InChIInChI=1S/C28H29N9O/c1-17(2)26-21-13-18(5-8-23(21)34-36(26)4)22-9-10-29-28(33-22)32-19-6-7-20-24(14-19)30-16-31-27(20)37-12-11-35(3)25(38)15-37/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,29,32,33)
InChIKeyZMTFZGPLNVXQCA-UHFFFAOYSA-N
XLogP4.12
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one (CID 164624549) is 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one is CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)C(=O)C6)ncnc5c4)n3)ccc2nn1C.
What is the InChIKey of 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one?
The InChIKey is ZMTFZGPLNVXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O/c1-17(2)26-21-13-18(5-8-23(21)34-36(26)4)22-9-10-29-28(33-22)32-19-6-7-20-24(14-19)30-16-31-27(20)37-12-11-35(3)25(38)15-37/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,29,32,33).
What are the key properties of 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one?
1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one has a molecular weight of 507.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]quinazolin-4-yl]piperazin-2-one is sourced from PubChem (CID 164624549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).