6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane

C42H42ClN13O6 — CID 144540859

IUPAC6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
SMILESCC.CC(Nc1cc(C(N)=O)nc(Oc2ccc(Cl)cc2-c2ccnc(N)c2)n1)C(N)=O.C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C21H18N6O3.C19H18ClN7O3.C2H6/c1-12(19(23)28)25-18-10-17(20(24)29)26-21(27-18)14-4-8-16(9-5-14)30-15-6-2-13(11-22)3-7-15;1-9(17(22)28)25-16-8-13(18(23)29)26-19(27-16)30-14-3-2-11(20)7-12(14)10-4-5-24-15(21)6-10;1-2/h2-10,12H,1H3,(H2,23,28)(H2,24,29)(H,25,26,27);2-9H,1H3,(H2,21,24)(H2,22,28)(H2,23,29)(H,25,26,27);1-2H3/t12-;;/m0../s1
InChIKeyIKGRVXAIBCFKBQ-LTCKWSDVSA-N
MW860.34 g/mol
LogP5.17
Rot. Bonds14

About 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane

6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane (PubChem CID 144540859) has the molecular formula C42H42ClN13O6 and a molecular weight of 860.34 g/mol. Its IUPAC name is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane.

Molecular Properties

Compound Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
PubChem CID144540859
Molecular FormulaC42H42ClN13O6
Molecular Weight860.34 g/mol
Exact Mass859.31
IUPAC Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
SMILESCC.CC(Nc1cc(C(N)=O)nc(Oc2ccc(Cl)cc2-c2ccnc(N)c2)n1)C(N)=O.C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C21H18N6O3.C19H18ClN7O3.C2H6/c1-12(19(23)28)25-18-10-17(20(24)29)26-21(27-18)14-4-8-16(9-5-14)30-15-6-2-13(11-22)3-7-15;1-9(17(22)28)25-16-8-13(18(23)29)26-19(27-16)30-14-3-2-11(20)7-12(14)10-4-5-24-15(21)6-10;1-2/h2-10,12H,1H3,(H2,23,28)(H2,24,29)(H,25,26,27);2-9H,1H3,(H2,21,24)(H2,22,28)(H2,23,29)(H,25,26,27);1-2H3/t12-;;/m0../s1
InChIKeyIKGRVXAIBCFKBQ-LTCKWSDVSA-N
XLogP5.17
TPSA329.14 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500860.34
LogP ≤ 55.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane with MolForge

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Related Compounds

4-[[4-[[5-(2-chloro-4-pyridyl)-4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 164617517
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide
CID 71290096
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide
CID 71283730
(S)-6-((1-amino-1-oxopropan-2-yl)amino)-2-(2-(2-aminopyridin-4-yl)-4-chlorophenoxy)pyrimidine-4-carboxamide
CID 71283739
2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2R)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-(3-oxobutan-2-ylamino)pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 157271359
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine
CID 158474170
(2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 158626780
(3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide
CID 158762146
6-[4-[[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 67339298
6-[(1-Amino-1-oxopropan-2-yl)amino]-2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide
CID 71283289
6-[(1-Amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide
CID 71283534
6-[(1-Amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide
CID 71283738

Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane?
The IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane (CID 144540859) is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane.
What is the SMILES notation for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane?
The canonical SMILES for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane is CC.CC(Nc1cc(C(N)=O)nc(Oc2ccc(Cl)cc2-c2ccnc(N)c2)n1)C(N)=O.C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cc3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane?
The InChIKey is IKGRVXAIBCFKBQ-LTCKWSDVSA-N. The full InChI is InChI=1S/C21H18N6O3.C19H18ClN7O3.C2H6/c1-12(19(23)28)25-18-10-17(20(24)29)26-21(27-18)14-4-8-16(9-5-14)30-15-6-2-13(11-22)3-7-15;1-9(17(22)28)25-16-8-13(18(23)29)26-19(27-16)30-14-3-2-11(20)7-12(14)10-4-5-24-15(21)6-10;1-2/h2-10,12H,1H3,(H2,23,28)(H2,24,29)(H,25,26,27);2-9H,1H3,(H2,21,24)(H2,22,28)(H2,23,29)(H,25,26,27);1-2H3/t12-;;/m0../s1.
What are the key properties of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane?
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane has a molecular weight of 860.34 g/mol, XLogP of 5.17, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane is sourced from PubChem (CID 144540859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).