6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid

C29H33N9O5 — CID 171065361

IUPAC6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid
SMILESCOc1cc2c(cc1-n1nc(C(=O)NCCN3CCCC3)c3cnc(/C(=C/N)c4ncccn4)cc31)OCCN2.O=CO
InChIInChI=1S/C28H31N9O3.CH2O2/c1-39-25-14-21-24(40-12-8-30-21)15-23(25)37-22-13-20(18(16-29)27-31-5-4-6-32-27)34-17-19(22)26(35-37)28(38)33-7-11-36-9-2-3-10-36;2-1-3/h4-6,13-17,30H,2-3,7-12,29H2,1H3,(H,33,38);1H,(H,2,3)/b18-16-;
InChIKeyZPVXZYIFTSTGKU-FTUZMNKQSA-N
MW587.64 g/mol
LogP1.90
Rot. Bonds8

About 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid

6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid (PubChem CID 171065361) has the molecular formula C29H33N9O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid.

Molecular Properties

Compound Name6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid
PubChem CID171065361
Molecular FormulaC29H33N9O5
Molecular Weight587.64 g/mol
Exact Mass587.26
IUPAC Name6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid
SMILESCOc1cc2c(cc1-n1nc(C(=O)NCCN3CCCC3)c3cnc(/C(=C/N)c4ncccn4)cc31)OCCN2.O=CO
InChIInChI=1S/C28H31N9O3.CH2O2/c1-39-25-14-21-24(40-12-8-30-21)15-23(25)37-22-13-20(18(16-29)27-31-5-4-6-32-27)34-17-19(22)26(35-37)28(38)33-7-11-36-9-2-3-10-36;2-1-3/h4-6,13-17,30H,2-3,7-12,29H2,1H3,(H,33,38);1H,(H,2,3)/b18-16-;
InChIKeyZPVXZYIFTSTGKU-FTUZMNKQSA-N
XLogP1.90
TPSA182.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
CID 171065259
1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
CID 171065192
cyclopropyl 1-[2-[[1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carbonyl]amino]ethyl]piperidine-4-carboxylate
CID 171065308
6-chloro-N-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)ethyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrazolo[4,3-c]pyridine-3-carboxamide
CID 177250814
1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
CID 171065193
1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
CID 171065277
tert-butyl 7-[3-[2-[4-(3-bromopropoxycarbonyl)piperidin-1-yl]ethylcarbamoyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 171065409
tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 176901344
tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 177250807
3-(2,4-dimethoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970831
1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-amine
CID 171065261
tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 171065254

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid?
The IUPAC name of 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid (CID 171065361) is 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid.
What is the SMILES notation for 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid?
The canonical SMILES for 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid is COc1cc2c(cc1-n1nc(C(=O)NCCN3CCCC3)c3cnc(/C(=C/N)c4ncccn4)cc31)OCCN2.O=CO.
What is the InChIKey of 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid?
The InChIKey is ZPVXZYIFTSTGKU-FTUZMNKQSA-N. The full InChI is InChI=1S/C28H31N9O3.CH2O2/c1-39-25-14-21-24(40-12-8-30-21)15-23(25)37-22-13-20(18(16-29)27-31-5-4-6-32-27)34-17-19(22)26(35-37)28(38)33-7-11-36-9-2-3-10-36;2-1-3/h4-6,13-17,30H,2-3,7-12,29H2,1H3,(H,33,38);1H,(H,2,3)/b18-16-;.
What are the key properties of 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid?
6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid has a molecular weight of 587.64 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-amino-1-pyrimidin-2-ylethenyl]-1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[4,3-c]pyridine-3-carboxamide;formic acid is sourced from PubChem (CID 171065361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).