4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine

C26H28N8O — CID 164621588

IUPAC4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine
SMILESCOCCNc1ncnc2cc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)ccc12
InChIInChI=1S/C26H28N8O/c1-16(2)24-20-13-17(5-8-22(20)33-34(24)3)21-9-10-28-26(32-21)31-18-6-7-19-23(14-18)29-15-30-25(19)27-11-12-35-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,29,30)(H,28,31,32)
InChIKeyNLXGWLYKUXHWNP-UHFFFAOYSA-N
MW468.57 g/mol
LogP4.90
Rot. Bonds8

About 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine

4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine (PubChem CID 164621588) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine
PubChem CID164621588
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine
SMILESCOCCNc1ncnc2cc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)ccc12
InChIInChI=1S/C26H28N8O/c1-16(2)24-20-13-17(5-8-22(20)33-34(24)3)21-9-10-28-26(32-21)31-18-6-7-19-23(14-18)29-15-30-25(19)27-11-12-35-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,29,30)(H,28,31,32)
InChIKeyNLXGWLYKUXHWNP-UHFFFAOYSA-N
XLogP4.90
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine?
The IUPAC name of 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine (CID 164621588) is 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine.
What is the SMILES notation for 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine?
The canonical SMILES for 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine is COCCNc1ncnc2cc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)ccc12.
What is the InChIKey of 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine?
The InChIKey is NLXGWLYKUXHWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-16(2)24-20-13-17(5-8-22(20)33-34(24)3)21-9-10-28-26(32-21)31-18-6-7-19-23(14-18)29-15-30-25(19)27-11-12-35-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,29,30)(H,28,31,32).
What are the key properties of 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine?
4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine has a molecular weight of 468.57 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyethyl)-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine is sourced from PubChem (CID 164621588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).