[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride

C19H17ClF2N8O2 — CID 66682905

IUPAC[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride
SMILESCN(C(=O)O)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N.Cl
InChIInChI=1S/C19H16F2N8O2.ClH/c1-28(19(30)31)14-15(22)25-17(26-16(14)23)13-11-6-10(20)7-24-18(11)29(27-13)8-9-4-2-3-5-12(9)21;/h2-7H,8H2,1H3,(H,30,31)(H4,22,23,25,26);1H
InChIKeyPNYGJQGWRFUJSR-UHFFFAOYSA-N
MW462.85 g/mol
LogP2.92
Rot. Bonds4

About [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride

[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride (PubChem CID 66682905) has the molecular formula C19H17ClF2N8O2 and a molecular weight of 462.85 g/mol. Its IUPAC name is [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride
PubChem CID66682905
Molecular FormulaC19H17ClF2N8O2
Molecular Weight462.85 g/mol
Exact Mass462.11
IUPAC Name[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride
SMILESCN(C(=O)O)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N.Cl
InChIInChI=1S/C19H16F2N8O2.ClH/c1-28(19(30)31)14-15(22)25-17(26-16(14)23)13-11-6-10(20)7-24-18(11)29(27-13)8-9-4-2-3-5-12(9)21;/h2-7H,8H2,1H3,(H,30,31)(H4,22,23,25,26);1H
InChIKeyPNYGJQGWRFUJSR-UHFFFAOYSA-N
XLogP2.92
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.85
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid
CID 66684187
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 134313590
methyl N-[4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 66634902
5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine
CID 168870637
(2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169440984
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuterio(113C)methyl)carbamate
CID 76974688
3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
CID 129243224
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902726
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine
CID 163932115
[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane
CID 67215793
(4R)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-hydroxy-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
CID 172547919
5-N-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 163681818

Frequently Asked Questions

What is the IUPAC name of [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride?
The IUPAC name of [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride (CID 66682905) is [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride.
What is the SMILES notation for [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride?
The canonical SMILES for [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride is CN(C(=O)O)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N.Cl.
What is the InChIKey of [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride?
The InChIKey is PNYGJQGWRFUJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8O2.ClH/c1-28(19(30)31)14-15(22)25-17(26-16(14)23)13-11-6-10(20)7-24-18(11)29(27-13)8-9-4-2-3-5-12(9)21;/h2-7H,8H2,1H3,(H,30,31)(H4,22,23,25,26);1H.
What are the key properties of [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride?
[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride has a molecular weight of 462.85 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride is sourced from PubChem (CID 66682905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).