tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide

C53H70N10O5 — CID 87469001

IUPACtert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)c3cc(N(CC4CC4)C4CCCCC4)ncn3)cc2)CC1.O=Cc1ccc(NC(=O)c2ccnc(N(CC3CC3)C3CCCCC3)n2)cc1
InChIInChI=1S/C31H44N6O3.C22H26N4O2/c1-31(2,3)40-30(39)36-17-15-35(16-18-36)20-23-11-13-25(14-12-23)34-29(38)27-19-28(33-22-32-27)37(21-24-9-10-24)26-7-5-4-6-8-26;27-15-17-8-10-18(11-9-17)24-21(28)20-12-13-23-22(25-20)26(14-16-6-7-16)19-4-2-1-3-5-19/h11-14,19,22,24,26H,4-10,15-18,20-21H2,1-3H3,(H,34,38);8-13,15-16,19H,1-7,14H2,(H,24,28)
InChIKeyBVUTWBUMOBSCHJ-UHFFFAOYSA-N
MW927.21 g/mol
LogP9.42
Rot. Bonds15

About tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide

tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide (PubChem CID 87469001) has the molecular formula C53H70N10O5 and a molecular weight of 927.21 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide
PubChem CID87469001
Molecular FormulaC53H70N10O5
Molecular Weight927.21 g/mol
Exact Mass926.55
IUPAC Nametert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)c3cc(N(CC4CC4)C4CCCCC4)ncn3)cc2)CC1.O=Cc1ccc(NC(=O)c2ccnc(N(CC3CC3)C3CCCCC3)n2)cc1
InChIInChI=1S/C31H44N6O3.C22H26N4O2/c1-31(2,3)40-30(39)36-17-15-35(16-18-36)20-23-11-13-25(14-12-23)34-29(38)27-19-28(33-22-32-27)37(21-24-9-10-24)26-7-5-4-6-8-26;27-15-17-8-10-18(11-9-17)24-21(28)20-12-13-23-22(25-20)26(14-16-6-7-16)19-4-2-1-3-5-19/h11-14,19,22,24,26H,4-10,15-18,20-21H2,1-3H3,(H,34,38);8-13,15-16,19H,1-7,14H2,(H,24,28)
InChIKeyBVUTWBUMOBSCHJ-UHFFFAOYSA-N
XLogP9.42
TPSA166.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.21
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide (CID 87469001) is tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide is CC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)c3cc(N(CC4CC4)C4CCCCC4)ncn3)cc2)CC1.O=Cc1ccc(NC(=O)c2ccnc(N(CC3CC3)C3CCCCC3)n2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide?
The InChIKey is BVUTWBUMOBSCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O3.C22H26N4O2/c1-31(2,3)40-30(39)36-17-15-35(16-18-36)20-23-11-13-25(14-12-23)34-29(38)27-19-28(33-22-32-27)37(21-24-9-10-24)26-7-5-4-6-8-26;27-15-17-8-10-18(11-9-17)24-21(28)20-12-13-23-22(25-20)26(14-16-6-7-16)19-4-2-1-3-5-19/h11-14,19,22,24,26H,4-10,15-18,20-21H2,1-3H3,(H,34,38);8-13,15-16,19H,1-7,14H2,(H,24,28).
What are the key properties of tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide?
tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide has a molecular weight of 927.21 g/mol, XLogP of 9.42, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-formylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 87469001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).