2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one

C21H18BrClN10O — CID 136968161

About 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one

2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 136968161) has the molecular formula C21H18BrClN10O and a molecular weight of 541.80 g/mol. Its IUPAC name is 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one
• PubChem CID: 136968161
• Molecular Formula: C21H18BrClN10O
• Molecular Weight: 541.80 g/mol
• Exact Mass: 540.05
• IUPAC Name: 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one
• SMILES: Cc1cn[nH]c1-n1c(C(/N=C2\N=C(N)N=C3NN=C(Br)C32)C2CC2)nc2cccc(Cl)c2c1=O
• InChI: InChI=1S/C21H18BrClN10O/c1-8-7-25-32-18(8)33-19(26-11-4-2-3-10(23)12(11)20(33)34)14(9-5-6-9)27-16-13-15(22)30-31-17(13)29-21(24)28-16/h2-4,7,9,13-14H,5-6H2,1H3,(H,25,32)(H3,24,27,28,29,31)
• InChIKey: WWKACMXWNVURPL-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 151.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.80
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one?

The IUPAC name of 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one (CID 136968161) is 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one.

What is the SMILES notation for 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one?

The canonical SMILES for 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one is Cc1cn[nH]c1-n1c(C(/N=C2\N=C(N)N=C3NN=C(Br)C32)C2CC2)nc2cccc(Cl)c2c1=O.

What is the InChIKey of 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one?

The InChIKey is WWKACMXWNVURPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN10O/c1-8-7-25-32-18(8)33-19(26-11-4-2-3-10(23)12(11)20(33)34)14(9-5-6-9)27-16-13-15(22)30-31-17(13)29-21(24)28-16/h2-4,7,9,13-14H,5-6H2,1H3,(H,25,32)(H3,24,27,28,29,31).

What are the key properties of 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one?

2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 541.80 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6-amino-3-bromo-1,3a-dihydropyrazolo[3,4-d]pyrimidin-4-ylidene)amino]-cyclopropylmethyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 136968161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).