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

C20H21ClFN5O2 — CID 91428109

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(C)(C)CC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C20H21ClFN5O2/c1-20(2,3)7-15(28)27-14-9-23-17-16(14)25-10-26-18(17)19(29)24-8-11-4-5-13(22)12(21)6-11/h4-6,9-10,23H,7-8H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyPUGXNWQEIJEOSQ-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.06
Rot. Bonds5

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

N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 91428109) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID91428109
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(C)(C)CC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C20H21ClFN5O2/c1-20(2,3)7-15(28)27-14-9-23-17-16(14)25-10-26-18(17)19(29)24-8-11-4-5-13(22)12(21)6-11/h4-6,9-10,23H,7-8H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyPUGXNWQEIJEOSQ-UHFFFAOYSA-N
XLogP4.06
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26l
CID 5329240
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26m
CID 5329241
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26o
CID 5329243
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26q
CID 5329245
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26p
CID 5329244
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26t
CID 5329248
(2R)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 168298101
1h-Indole-2-carboxamide,5-chloro-n-[5-(1h-imidazol-1-yl)pentyl]-
CID 13752979
1h-Indole-2-carboxamide,5-chloro-n-[8-(1h-imidazol-1-yl)octyl]-
CID 13752980
1h-Indole-2-carboxamide,5-chloro-n-[3-(1h-imidazol-1-yl)butyl]-
CID 13752983
5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 24809834
1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 25024124

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 91428109) is N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is CC(C)(C)CC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is PUGXNWQEIJEOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-20(2,3)7-15(28)27-14-9-23-17-16(14)25-10-26-18(17)19(29)24-8-11-4-5-13(22)12(21)6-11/h4-6,9-10,23H,7-8H2,1-3H3,(H,24,29)(H,27,28).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-7-(3,3-dimethylbutanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 91428109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).