tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

C32H36N4O4 — CID 147889918

IUPACtert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(C(=O)Cc4ccccc4)cc3)nc2)C2CC2)CC1
InChIInChI=1S/C32H36N4O4/c1-32(2,3)40-31(39)35-17-15-27(16-18-35)36(26-13-14-26)30(38)25-20-33-29(34-21-25)24-11-9-23(10-12-24)28(37)19-22-7-5-4-6-8-22/h4-12,20-21,26-27H,13-19H2,1-3H3
InChIKeyICBNXWAAHRMIIG-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 147889918) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID147889918
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Nametert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(C(=O)Cc4ccccc4)cc3)nc2)C2CC2)CC1
InChIInChI=1S/C32H36N4O4/c1-32(2,3)40-31(39)35-17-15-27(16-18-35)36(26-13-14-26)30(38)25-20-33-29(34-21-25)24-11-9-23(10-12-24)28(37)19-22-7-5-4-6-8-22/h4-12,20-21,26-27H,13-19H2,1-3H3
InChIKeyICBNXWAAHRMIIG-UHFFFAOYSA-N
XLogP5.57
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[4-Amino-5-(2-methylbenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 10045499
4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
N-(4-(pyrimidin-5-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 11785613
(3-Methyl-4-pyrimidin-2-ylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 15950504
[4-(4-Methylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950714
[4-(4-Ethylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950791
2-(4-{[1,1'-Biphenyl]-4-carbonyl}piperazin-1-YL)pyrimidine
CID 2169492
4-[Cyclopropyl[4-(5-pyrimidinyl)benzoyl]amino]-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 89995543
4-{Cyclopropyl-[4-(5-methyl-pyrimidin-4-yl)-benzoyl]-amino}-piperidine-1-carboxylic acid tert-butyl ester
CID 89995649
2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide
CID 90667280
Tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300929
Tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate
CID 118300932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (CID 147889918) is tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(C(=O)Cc4ccccc4)cc3)nc2)C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is ICBNXWAAHRMIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-32(2,3)40-31(39)35-17-15-27(16-18-35)36(26-13-14-26)30(38)25-20-33-29(34-21-25)24-11-9-23(10-12-24)28(37)19-22-7-5-4-6-8-22/h4-12,20-21,26-27H,13-19H2,1-3H3.
What are the key properties of tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 147889918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).