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

C27H32N10O3 — CID 127045162

IUPAC2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C1CCCC1)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C27H32N10O3/c1-35(27-29-14-18(15-30-27)26(38)34-39)16-21-31-22-24(36-10-12-40-13-11-36)32-23(17-6-8-19(28)9-7-17)33-25(22)37(21)20-4-2-3-5-20/h6-9,14-15,20,39H,2-5,10-13,16,28H2,1H3,(H,34,38)
InChIKeyDZTRXWBNYFRNIH-UHFFFAOYSA-N
MW544.62 g/mol
LogP2.57
Rot. Bonds7

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

2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 127045162) has the molecular formula C27H32N10O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID127045162
Molecular FormulaC27H32N10O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Name2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C1CCCC1)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C27H32N10O3/c1-35(27-29-14-18(15-30-27)26(38)34-39)16-21-31-22-24(36-10-12-40-13-11-36)32-23(17-6-8-19(28)9-7-17)33-25(22)37(21)20-4-2-3-5-20/h6-9,14-15,20,39H,2-5,10-13,16,28H2,1H3,(H,34,38)
InChIKeyDZTRXWBNYFRNIH-UHFFFAOYSA-N
XLogP2.57
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 52.57
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)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 127045162) is 2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C1CCCC1)c1ncc(C(=O)NO)cn1.
What is the InChIKey of 2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is DZTRXWBNYFRNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O3/c1-35(27-29-14-18(15-30-27)26(38)34-39)16-21-31-22-24(36-10-12-40-13-11-36)32-23(17-6-8-19(28)9-7-17)33-25(22)37(21)20-4-2-3-5-20/h6-9,14-15,20,39H,2-5,10-13,16,28H2,1H3,(H,34,38).
What are the key properties of 2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-(4-aminophenyl)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 2.57, 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)-9-cyclopentyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 127045162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).