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

C34H36N10O3 — CID 158406191

IUPAC2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESCN(CCN(C)c1ncc(C(=O)NOC2CCCCO2)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1
InChIInChI=1S/C34H36N10O3/c1-42(14-15-43(2)34-37-20-26(21-38-34)33(45)41-47-30-5-3-4-16-46-30)28-10-8-27(9-11-28)39-31-32-36-12-13-44(32)22-29(40-31)23-6-7-24-18-35-19-25(24)17-23/h6-13,17-18,20-22,30H,3-5,14-16,19H2,1-2H3,(H,39,40)(H,41,45)
InChIKeyLKOLHKQKQPWEMW-UHFFFAOYSA-N
MW632.73 g/mol
LogP4.62
Rot. Bonds11

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

2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 158406191) has the molecular formula C34H36N10O3 and a molecular weight of 632.73 g/mol. Its IUPAC name is 2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
PubChem CID158406191
Molecular FormulaC34H36N10O3
Molecular Weight632.73 g/mol
Exact Mass632.30
IUPAC Name2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESCN(CCN(C)c1ncc(C(=O)NOC2CCCCO2)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1
InChIInChI=1S/C34H36N10O3/c1-42(14-15-43(2)34-37-20-26(21-38-34)33(45)41-47-30-5-3-4-16-46-30)28-10-8-27(9-11-28)39-31-32-36-12-13-44(32)22-29(40-31)23-6-7-24-18-35-19-25(24)17-23/h6-13,17-18,20-22,30H,3-5,14-16,19H2,1-2H3,(H,39,40)(H,41,45)
InChIKeyLKOLHKQKQPWEMW-UHFFFAOYSA-N
XLogP4.62
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(6-methyl-2-pyridinyl)phenyl]-N-(oxan-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 138706951
6-[(Z)-2-(6-methyl-2-pyridinyl)ethenyl]-N-(oxan-2-yloxy)imidazo[1,2-a]pyridine-3-carboxamide
CID 155787600
4-[[6-(4-methylphenyl)imidazo[1,2-a]pyridin-8-yl]methylamino]-N-(oxan-2-yloxy)benzamide
CID 177654954
2-[4-[[(5-fluoro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 57692266
2-[4-[[(5-fluoro-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 57692292
2-[4-[[(4-fluoro-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 57692373
2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 58296405
3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide
CID 162770754
(E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 162770786
4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide
CID 162770798
2-[4-[[3-(1-methylindol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 57548004
2-[4-[[(1-methylbenzimidazol-2-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 57550820

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 158406191) is 2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is CN(CCN(C)c1ncc(C(=O)NOC2CCCCO2)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1.
What is the InChIKey of 2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The InChIKey is LKOLHKQKQPWEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N10O3/c1-42(14-15-43(2)34-37-20-26(21-38-34)33(45)41-47-30-5-3-4-16-46-30)28-10-8-27(9-11-28)39-31-32-36-12-13-44(32)22-29(40-31)23-6-7-24-18-35-19-25(24)17-23/h6-13,17-18,20-22,30H,3-5,14-16,19H2,1-2H3,(H,39,40)(H,41,45).
What are the key properties of 2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 632.73 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 158406191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).