N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide

C29H28N10O2 — CID 158406190

IUPACN-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide
SMILESCN(CCN(C)c1ncc(C(=O)NO)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1
InChIInChI=1S/C29H28N10O2/c1-37(11-12-38(2)29-32-16-22(17-33-29)28(40)36-41)24-7-5-23(6-8-24)34-26-27-31-9-10-39(27)18-25(35-26)19-3-4-20-14-30-15-21(20)13-19/h3-10,13-14,16-18,41H,11-12,15H2,1-2H3,(H,34,35)(H,36,40)
InChIKeyGYMZHFWIGIOTDO-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.55
Rot. Bonds9

About N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide

N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide (PubChem CID 158406190) has the molecular formula C29H28N10O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide
PubChem CID158406190
Molecular FormulaC29H28N10O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC NameN-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide
SMILESCN(CCN(C)c1ncc(C(=O)NO)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1
InChIInChI=1S/C29H28N10O2/c1-37(11-12-38(2)29-32-16-22(17-33-29)28(40)36-41)24-7-5-23(6-8-24)34-26-27-31-9-10-39(27)18-25(35-26)19-3-4-20-14-30-15-21(20)13-19/h3-10,13-14,16-18,41H,11-12,15H2,1-2H3,(H,34,35)(H,36,40)
InChIKeyGYMZHFWIGIOTDO-UHFFFAOYSA-N
XLogP3.55
TPSA136.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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AR-H047108
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N-(2,5-difluorophenyl)-6-pyridin-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 44137901
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}butyramide
CID 44444864
5-amino-N-[3-(2,5-dimethylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063100
N-phenyl-6-(pyrid-2-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 68779277
N-(2-fluorophenyl)-6-pyridin-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 68781557
Purinostat
CID 122648367

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide (CID 158406190) is N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide is CN(CCN(C)c1ncc(C(=O)NO)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1.
What is the InChIKey of N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide?
The InChIKey is GYMZHFWIGIOTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10O2/c1-37(11-12-38(2)29-32-16-22(17-33-29)28(40)36-41)24-7-5-23(6-8-24)34-26-27-31-9-10-39(27)18-25(35-26)19-3-4-20-14-30-15-21(20)13-19/h3-10,13-14,16-18,41H,11-12,15H2,1-2H3,(H,34,35)(H,36,40).
What are the key properties of N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide?
N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 158406190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).