N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C22H15ClFN9O2 — CID 90902696

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H15ClFN9O2/c23-14-7-11(1-6-15(14)24)8-26-22(35)19-18-17(27-10-28-19)16(9-25-18)29-21(34)13-4-2-12(3-5-13)20-30-32-33-31-20/h1-7,9-10,25H,8H2,(H,26,35)(H,29,34)(H,30,31,32,33)
InChIKeyTZTJFQNAJKAMFR-UHFFFAOYSA-N
MW491.87 g/mol
LogP3.11
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 90902696) has the molecular formula C22H15ClFN9O2 and a molecular weight of 491.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID90902696
Molecular FormulaC22H15ClFN9O2
Molecular Weight491.87 g/mol
Exact Mass491.10
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H15ClFN9O2/c23-14-7-11(1-6-15(14)24)8-26-22(35)19-18-17(27-10-28-19)16(9-25-18)29-21(34)13-4-2-12(3-5-13)20-30-32-33-31-20/h1-7,9-10,25H,8H2,(H,26,35)(H,29,34)(H,30,31,32,33)
InChIKeyTZTJFQNAJKAMFR-UHFFFAOYSA-N
XLogP3.11
TPSA154.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.87
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461897
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91276451
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
CID 59461178
N-[(3-chloro-4-fluorophenyl)methyl]-6-pyrimidin-5-ylpyridine-3-carboxamide
CID 71841602
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
N-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 46921250
[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
CID 143347030
N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide
CID 143602052
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 90902696) is N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C(Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is TZTJFQNAJKAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN9O2/c23-14-7-11(1-6-15(14)24)8-26-22(35)19-18-17(27-10-28-19)16(9-25-18)29-21(34)13-4-2-12(3-5-13)20-30-32-33-31-20/h1-7,9-10,25H,8H2,(H,26,35)(H,29,34)(H,30,31,32,33).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 491.87 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 90902696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).