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

C37H49N7O8 — CID 59199738

IUPAC4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(=O)O)c(Nc2ccc(-c3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)cc2)n1
InChIInChI=1S/C37H49N7O8/c1-35(2,3)50-32(47)42-27-13-11-10-12-26(27)41-31-39-21-25(30(45)46)29(43-31)40-24-16-14-22(15-17-24)23-18-19-38-28(20-23)44(33(48)51-36(4,5)6)34(49)52-37(7,8)9/h14-21,26-27H,10-13H2,1-9H3,(H,42,47)(H,45,46)(H2,39,40,41,43)/t26-,27+/m1/s1
InChIKeyFQLXZTMHQNNHHN-SXOMAYOGSA-N
MW719.84 g/mol
LogP7.90
Rot. Bonds8

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

4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 59199738) has the molecular formula C37H49N7O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
PubChem CID59199738
Molecular FormulaC37H49N7O8
Molecular Weight719.84 g/mol
Exact Mass719.36
IUPAC Name4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(=O)O)c(Nc2ccc(-c3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)cc2)n1
InChIInChI=1S/C37H49N7O8/c1-35(2,3)50-32(47)42-27-13-11-10-12-26(27)41-31-39-21-25(30(45)46)29(43-31)40-24-16-14-22(15-17-24)23-18-19-38-28(20-23)44(33(48)51-36(4,5)6)34(49)52-37(7,8)9/h14-21,26-27H,10-13H2,1-9H3,(H,42,47)(H,45,46)(H2,39,40,41,43)/t26-,27+/m1/s1
InChIKeyFQLXZTMHQNNHHN-SXOMAYOGSA-N
XLogP7.90
TPSA194.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid (CID 59199738) is 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(=O)O)c(Nc2ccc(-c3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)cc2)n1.
What is the InChIKey of 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is FQLXZTMHQNNHHN-SXOMAYOGSA-N. The full InChI is InChI=1S/C37H49N7O8/c1-35(2,3)50-32(47)42-27-13-11-10-12-26(27)41-31-39-21-25(30(45)46)29(43-31)40-24-16-14-22(15-17-24)23-18-19-38-28(20-23)44(33(48)51-36(4,5)6)34(49)52-37(7,8)9/h14-21,26-27H,10-13H2,1-9H3,(H,42,47)(H,45,46)(H2,39,40,41,43)/t26-,27+/m1/s1.
What are the key properties of 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid?
4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 719.84 g/mol, XLogP of 7.90, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]anilino]-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59199738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).