6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide

C47H52N12O4 — CID 158772651

IUPAC6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc3c(ccn3CC3CCCCC3)c2)n1)C(N)=O.Cc1ccc(Cn2ccc3cc(-c4nc(N[C@@H](C)C(N)=O)cc(C(N)=O)n4)ccc32)cc1
InChIInChI=1S/C24H24N6O2.C23H28N6O2/c1-14-3-5-16(6-4-14)13-30-10-9-17-11-18(7-8-20(17)30)24-28-19(23(26)32)12-21(29-24)27-15(2)22(25)31;1-14(21(24)30)26-20-12-18(22(25)31)27-23(28-20)17-7-8-19-16(11-17)9-10-29(19)13-15-5-3-2-4-6-15/h3-12,15H,13H2,1-2H3,(H2,25,31)(H2,26,32)(H,27,28,29);7-12,14-15H,2-6,13H2,1H3,(H2,24,30)(H2,25,31)(H,26,27,28)/t15-;14-/m00/s1
InChIKeyIQBKJQRXUFLIHJ-WMISSQJSSA-N
MW849.01 g/mol
LogP5.90
Rot. Bonds14

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide (PubChem CID 158772651) has the molecular formula C47H52N12O4 and a molecular weight of 849.01 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide
PubChem CID158772651
Molecular FormulaC47H52N12O4
Molecular Weight849.01 g/mol
Exact Mass848.42
IUPAC Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc3c(ccn3CC3CCCCC3)c2)n1)C(N)=O.Cc1ccc(Cn2ccc3cc(-c4nc(N[C@@H](C)C(N)=O)cc(C(N)=O)n4)ccc32)cc1
InChIInChI=1S/C24H24N6O2.C23H28N6O2/c1-14-3-5-16(6-4-14)13-30-10-9-17-11-18(7-8-20(17)30)24-28-19(23(26)32)12-21(29-24)27-15(2)22(25)31;1-14(21(24)30)26-20-12-18(22(25)31)27-23(28-20)17-7-8-19-16(11-17)9-10-29(19)13-15-5-3-2-4-6-15/h3-12,15H,13H2,1-2H3,(H2,25,31)(H2,26,32)(H,27,28,29);7-12,14-15H,2-6,13H2,1H3,(H2,24,30)(H2,25,31)(H,26,27,28)/t15-;14-/m00/s1
InChIKeyIQBKJQRXUFLIHJ-WMISSQJSSA-N
XLogP5.90
TPSA257.84 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500849.01
LogP ≤ 55.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

1-[1-(cyclopentylmethyl)indol-5-yl]propan-2-ol
CID 115106762
1-[(4-methylphenyl)methyl]-5-(2H-tetrazol-5-yl)indole
CID 59122734
1-[1-(cyclobutylmethyl)indol-5-yl]propan-2-ol
CID 115106760
1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 162366446
1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457593
1-(cyclopentylmethyl)-5-propan-2-yloxyindole
CID 116625784
1-(cyclohexylmethyl)indole-5-carbaldehyde
CID 102910537
1-[[4-(aminomethyl)phenyl]methyl]indole-5-carboxamide
CID 171342626
2-[1-(cyclopentylmethyl)indol-5-yl]ethanol
CID 115106761
[1-(cyclobutylmethyl)indol-5-yl]methanol
CID 117118884
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 71290062
1-[1-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457233

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide (CID 158772651) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide is C[C@H](Nc1cc(C(N)=O)nc(-c2ccc3c(ccn3CC3CCCCC3)c2)n1)C(N)=O.Cc1ccc(Cn2ccc3cc(-c4nc(N[C@@H](C)C(N)=O)cc(C(N)=O)n4)ccc32)cc1.
What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide?
The InChIKey is IQBKJQRXUFLIHJ-WMISSQJSSA-N. The full InChI is InChI=1S/C24H24N6O2.C23H28N6O2/c1-14-3-5-16(6-4-14)13-30-10-9-17-11-18(7-8-20(17)30)24-28-19(23(26)32)12-21(29-24)27-15(2)22(25)31;1-14(21(24)30)26-20-12-18(22(25)31)27-23(28-20)17-7-8-19-16(11-17)9-10-29(19)13-15-5-3-2-4-6-15/h3-12,15H,13H2,1-2H3,(H2,25,31)(H2,26,32)(H,27,28,29);7-12,14-15H,2-6,13H2,1H3,(H2,24,30)(H2,25,31)(H,26,27,28)/t15-;14-/m00/s1.
What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide?
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide has a molecular weight of 849.01 g/mol, XLogP of 5.90, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 158772651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).