6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide

C19H19FN6O3 — CID 123471910

IUPAC6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccnc(Oc3ccc(F)cc3)c2)n1)C(N)O
InChIInChI=1S/C19H19FN6O3/c1-10(17(21)27)24-15-9-14(18(22)28)25-19(26-15)11-6-7-23-16(8-11)29-13-4-2-12(20)3-5-13/h2-10,17,27H,21H2,1H3,(H2,22,28)(H,24,25,26)
InChIKeySDKRXBWUOPTGEV-UHFFFAOYSA-N
MW398.40 g/mol
LogP1.65
Rot. Bonds7

About 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide

6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 123471910) has the molecular formula C19H19FN6O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide
PubChem CID123471910
Molecular FormulaC19H19FN6O3
Molecular Weight398.40 g/mol
Exact Mass398.15
IUPAC Name6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccnc(Oc3ccc(F)cc3)c2)n1)C(N)O
InChIInChI=1S/C19H19FN6O3/c1-10(17(21)27)24-15-9-14(18(22)28)25-19(26-15)11-6-7-23-16(8-11)29-13-4-2-12(20)3-5-13/h2-10,17,27H,21H2,1H3,(H2,22,28)(H,24,25,26)
InChIKeySDKRXBWUOPTGEV-UHFFFAOYSA-N
XLogP1.65
TPSA149.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[(1-amino-3-oxopropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide
CID 89422461
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653207
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 90390161
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide
CID 71283644
2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653186
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
CID 144540865
methyl 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]pyrimidine-4-carboxylate
CID 71283656
2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
CID 71283696
2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653171
6-[[(2S)-1-aminopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 147970084
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617

Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide (CID 123471910) is 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide is CC(Nc1cc(C(N)=O)nc(-c2ccnc(Oc3ccc(F)cc3)c2)n1)C(N)O.
What is the InChIKey of 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is SDKRXBWUOPTGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O3/c1-10(17(21)27)24-15-9-14(18(22)28)25-19(26-15)11-6-7-23-16(8-11)29-13-4-2-12(20)3-5-13/h2-10,17,27H,21H2,1H3,(H2,22,28)(H,24,25,26).
What are the key properties of 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide?
6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123471910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).