2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C25H30N10O3 — CID 127045161

IUPAC2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21
InChIInChI=1S/C25H30N10O3/c1-15(2)35-19(14-33(3)25-27-12-17(13-28-25)24(36)32-37)29-20-22(34-8-10-38-11-9-34)30-21(31-23(20)35)16-4-6-18(26)7-5-16/h4-7,12-13,15,37H,8-11,14,26H2,1-3H3,(H,32,36)
InChIKeySESHPLZYGKLVQO-UHFFFAOYSA-N
MW518.58 g/mol
LogP2.04
Rot. Bonds7

About 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 127045161) has the molecular formula C25H30N10O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID127045161
Molecular FormulaC25H30N10O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21
InChIInChI=1S/C25H30N10O3/c1-15(2)35-19(14-33(3)25-27-12-17(13-28-25)24(36)32-37)29-20-22(34-8-10-38-11-9-34)30-21(31-23(20)35)16-4-6-18(26)7-5-16/h4-7,12-13,15,37H,8-11,14,26H2,1-3H3,(H,32,36)
InChIKeySESHPLZYGKLVQO-UHFFFAOYSA-N
XLogP2.04
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 127045161) is 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21.
What is the InChIKey of 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is SESHPLZYGKLVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O3/c1-15(2)35-19(14-33(3)25-27-12-17(13-28-25)24(36)32-37)29-20-22(34-8-10-38-11-9-34)30-21(31-23(20)35)16-4-6-18(26)7-5-16/h4-7,12-13,15,37H,8-11,14,26H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-aminophenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 127045161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).