1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

C63H80N16O6 — CID 158160623

IUPAC1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)n1cc(C(N)=O)cn1.COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CCC(=O)c5cnn(C(C)(C)C)c5)c(C)c4)n3)cn2)CC1.COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CN)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C32H39N7O3.C23H28N6O2.C8H13N3O/c1-21-16-24(7-6-22(21)10-13-29(40)25-17-35-39(19-25)32(2,3)4)28-14-15-33-31(37-28)36-26-18-34-38(20-26)27-11-8-23(9-12-27)30(41)42-5;1-15-11-17(3-4-18(15)12-24)21-9-10-25-23(28-21)27-19-13-26-29(14-19)20-7-5-16(6-8-20)22(30)31-2;1-8(2,3)11-5-6(4-10-11)7(9)12/h6-7,14-20,23,27H,8-13H2,1-5H3,(H,33,36,37);3-4,9-11,13-14,16,20H,5-8,12,24H2,1-2H3,(H,25,27,28);4-5H,1-3H3,(H2,9,12)
InChIKeyFWFNFYATVRJYCH-UHFFFAOYSA-N
MW1157.44 g/mol
LogP10.56
Rot. Bonds16

About 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 158160623) has the molecular formula C63H80N16O6 and a molecular weight of 1157.44 g/mol. Its IUPAC name is 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID158160623
Molecular FormulaC63H80N16O6
Molecular Weight1157.44 g/mol
Exact Mass1156.64
IUPAC Name1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)n1cc(C(N)=O)cn1.COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CCC(=O)c5cnn(C(C)(C)C)c5)c(C)c4)n3)cn2)CC1.COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CN)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C32H39N7O3.C23H28N6O2.C8H13N3O/c1-21-16-24(7-6-22(21)10-13-29(40)25-17-35-39(19-25)32(2,3)4)28-14-15-33-31(37-28)36-26-18-34-38(20-26)27-11-8-23(9-12-27)30(41)42-5;1-15-11-17(3-4-18(15)12-24)21-9-10-25-23(28-21)27-19-13-26-29(14-19)20-7-5-16(6-8-20)22(30)31-2;1-8(2,3)11-5-6(4-10-11)7(9)12/h6-7,14-20,23,27H,8-13H2,1-5H3,(H,33,36,37);3-4,9-11,13-14,16,20H,5-8,12,24H2,1-2H3,(H,25,27,28);4-5H,1-3H3,(H2,9,12)
InChIKeyFWFNFYATVRJYCH-UHFFFAOYSA-N
XLogP10.56
TPSA285.68 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.44
LogP ≤ 510.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 158160623) is 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is CC(C)(C)n1cc(C(N)=O)cn1.COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CCC(=O)c5cnn(C(C)(C)C)c5)c(C)c4)n3)cn2)CC1.COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CN)c(C)c4)n3)cn2)CC1.
What is the InChIKey of 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is FWFNFYATVRJYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3.C23H28N6O2.C8H13N3O/c1-21-16-24(7-6-22(21)10-13-29(40)25-17-35-39(19-25)32(2,3)4)28-14-15-33-31(37-28)36-26-18-34-38(20-26)27-11-8-23(9-12-27)30(41)42-5;1-15-11-17(3-4-18(15)12-24)21-9-10-25-23(28-21)27-19-13-26-29(14-19)20-7-5-16(6-8-20)22(30)31-2;1-8(2,3)11-5-6(4-10-11)7(9)12/h6-7,14-20,23,27H,8-13H2,1-5H3,(H,33,36,37);3-4,9-11,13-14,16,20H,5-8,12,24H2,1-2H3,(H,25,27,28);4-5H,1-3H3,(H2,9,12).
What are the key properties of 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 1157.44 g/mol, XLogP of 10.56, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrazole-4-carboxamide;methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate;methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 158160623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).