N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C19H15ClFN7O — CID 59460860

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1ncnc2c(NCc3ccncc3)n[nH]c12
InChIInChI=1S/C19H15ClFN7O/c20-13-7-12(1-2-14(13)21)9-24-19(29)17-15-16(25-10-26-17)18(28-27-15)23-8-11-3-5-22-6-4-11/h1-7,10H,8-9H2,(H,24,29)(H2,23,27,28)
InChIKeyUTTCYIUJUBOINT-UHFFFAOYSA-N
MW411.83 g/mol
LogP3.08
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59460860) has the molecular formula C19H15ClFN7O and a molecular weight of 411.83 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59460860
Molecular FormulaC19H15ClFN7O
Molecular Weight411.83 g/mol
Exact Mass411.10
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1ncnc2c(NCc3ccncc3)n[nH]c12
InChIInChI=1S/C19H15ClFN7O/c20-13-7-12(1-2-14(13)21)9-24-19(29)17-15-16(25-10-26-17)18(28-27-15)23-8-11-3-5-22-6-4-11/h1-7,10H,8-9H2,(H,24,29)(H2,23,27,28)
InChIKeyUTTCYIUJUBOINT-UHFFFAOYSA-N
XLogP3.08
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59460860) is N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1ncnc2c(NCc3ccncc3)n[nH]c12.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is UTTCYIUJUBOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN7O/c20-13-7-12(1-2-14(13)21)9-24-19(29)17-15-16(25-10-26-17)18(28-27-15)23-8-11-3-5-22-6-4-11/h1-7,10H,8-9H2,(H,24,29)(H2,23,27,28).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 411.83 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridin-4-ylmethylamino)-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59460860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).