2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid

C32H41N7O6 — CID 59199566

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(=O)O)cc2)ccn1
InChIInChI=1S/C32H41N7O6/c1-31(2,3)44-29(42)39(30(43)45-32(4,5)6)25-17-20(15-16-34-25)19-11-13-21(14-12-19)36-26-22(27(40)41)18-35-28(38-26)37-24-10-8-7-9-23(24)33/h11-18,23-24H,7-10,33H2,1-6H3,(H,40,41)(H2,35,36,37,38)/t23-,24+/m0/s1
InChIKeyUKHFLIWKXXKMLS-BJKOFHAPSA-N
MW619.72 g/mol
LogP6.34
Rot. Bonds7

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid (PubChem CID 59199566) has the molecular formula C32H41N7O6 and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid
PubChem CID59199566
Molecular FormulaC32H41N7O6
Molecular Weight619.72 g/mol
Exact Mass619.31
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(=O)O)cc2)ccn1
InChIInChI=1S/C32H41N7O6/c1-31(2,3)44-29(42)39(30(43)45-32(4,5)6)25-17-20(15-16-34-25)19-11-13-21(14-12-19)36-26-22(27(40)41)18-35-28(38-26)37-24-10-8-7-9-23(24)33/h11-18,23-24H,7-10,33H2,1-6H3,(H,40,41)(H2,35,36,37,38)/t23-,24+/m0/s1
InChIKeyUKHFLIWKXXKMLS-BJKOFHAPSA-N
XLogP6.34
TPSA181.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid (CID 59199566) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(=O)O)cc2)ccn1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid?
The InChIKey is UKHFLIWKXXKMLS-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H41N7O6/c1-31(2,3)44-29(42)39(30(43)45-32(4,5)6)25-17-20(15-16-34-25)19-11-13-21(14-12-19)36-26-22(27(40)41)18-35-28(38-26)37-24-10-8-7-9-23(24)33/h11-18,23-24H,7-10,33H2,1-6H3,(H,40,41)(H2,35,36,37,38)/t23-,24+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid has a molecular weight of 619.72 g/mol, XLogP of 6.34, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59199566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).