[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid

C18H12ClF3N8O2 — CID 89350167

IUPAC[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid
SMILESNc1nc(-n2nc(Cc3c(F)ccc(F)c3F)c3nc(Cl)ccc32)nc(N)c1NC(=O)O
InChIInChI=1S/C18H12ClF3N8O2/c19-11-4-3-10-13(25-11)9(5-6-7(20)1-2-8(21)12(6)22)29-30(10)17-27-15(23)14(16(24)28-17)26-18(31)32/h1-4,26H,5H2,(H,31,32)(H4,23,24,27,28)
InChIKeyDDNCMEOAVQNGTP-UHFFFAOYSA-N
MW464.80 g/mol
LogP3.13
Rot. Bonds4

About [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid

[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid (PubChem CID 89350167) has the molecular formula C18H12ClF3N8O2 and a molecular weight of 464.80 g/mol. Its IUPAC name is [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Name[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid
PubChem CID89350167
Molecular FormulaC18H12ClF3N8O2
Molecular Weight464.80 g/mol
Exact Mass464.07
IUPAC Name[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid
SMILESNc1nc(-n2nc(Cc3c(F)ccc(F)c3F)c3nc(Cl)ccc32)nc(N)c1NC(=O)O
InChIInChI=1S/C18H12ClF3N8O2/c19-11-4-3-10-13(25-11)9(5-6-7(20)1-2-8(21)12(6)22)29-30(10)17-27-15(23)14(16(24)28-17)26-18(31)32/h1-4,26H,5H2,(H,31,32)(H4,23,24,27,28)
InChIKeyDDNCMEOAVQNGTP-UHFFFAOYSA-N
XLogP3.13
TPSA157.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.80
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid?
The IUPAC name of [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid (CID 89350167) is [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid?
The canonical SMILES for [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid is Nc1nc(-n2nc(Cc3c(F)ccc(F)c3F)c3nc(Cl)ccc32)nc(N)c1NC(=O)O.
What is the InChIKey of [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid?
The InChIKey is DDNCMEOAVQNGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N8O2/c19-11-4-3-10-13(25-11)9(5-6-7(20)1-2-8(21)12(6)22)29-30(10)17-27-15(23)14(16(24)28-17)26-18(31)32/h1-4,26H,5H2,(H,31,32)(H4,23,24,27,28).
What are the key properties of [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid?
[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid has a molecular weight of 464.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 89350167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).