N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide

C26H31ClN8O4 — CID 10280984

IUPACN-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)c(N3CCN(C)CC3)c12
InChIInChI=1S/C26H31ClN8O4/c1-16-21-22(34-8-6-32(2)7-9-34)19(15-28-23(21)33(3)31-16)24(36)30-26(38)29-17-4-5-18(20(27)14-17)25(37)35-10-12-39-13-11-35/h4-5,14-15H,6-13H2,1-3H3,(H2,29,30,36,38)
InChIKeyDULIEVQVEZDJQH-UHFFFAOYSA-N
MW555.04 g/mol
LogP2.12
Rot. Bonds4

About N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10280984) has the molecular formula C26H31ClN8O4 and a molecular weight of 555.04 g/mol. Its IUPAC name is N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID10280984
Molecular FormulaC26H31ClN8O4
Molecular Weight555.04 g/mol
Exact Mass554.22
IUPAC NameN-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)c(N3CCN(C)CC3)c12
InChIInChI=1S/C26H31ClN8O4/c1-16-21-22(34-8-6-32(2)7-9-34)19(15-28-23(21)33(3)31-16)24(36)30-26(38)29-17-4-5-18(20(27)14-17)25(37)35-10-12-39-13-11-35/h4-5,14-15H,6-13H2,1-3H3,(H2,29,30,36,38)
InChIKeyDULIEVQVEZDJQH-UHFFFAOYSA-N
XLogP2.12
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.04
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyrazin-4-ium-5-carboxamide
CID 59119300
N-[[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 10227066
N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10142888
4-chloro-N-[(4-ethylphenyl)carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 142159249
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2,5-dimethylfuran-3-carboxamide
CID 47063347
4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate
CID 157188898
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 2780603
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-4-(methylamino)butanamide
CID 119712417
2-[3-chloro-4-(morpholine-4-carbonyl)anilino]-N-phenylacetamide
CID 60538956
trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27047469
1,3-dimethyl-4-(morpholin-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937689
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119283310

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 10280984) is N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)c(N3CCN(C)CC3)c12.
What is the InChIKey of N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is DULIEVQVEZDJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O4/c1-16-21-22(34-8-6-32(2)7-9-34)19(15-28-23(21)33(3)31-16)24(36)30-26(38)29-17-4-5-18(20(27)14-17)25(37)35-10-12-39-13-11-35/h4-5,14-15H,6-13H2,1-3H3,(H2,29,30,36,38).
What are the key properties of N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 555.04 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10280984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).