tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C25H31N7O4 — CID 123297321

IUPACtert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(C#N)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C25H31N7O4/c1-25(2,3)36-24(34)29-20-8-9-32(16-20)23-27-15-18(14-26)21(30-23)28-19-6-4-17(5-7-19)22(33)31-10-12-35-13-11-31/h4-7,15,20H,8-13,16H2,1-3H3,(H,29,34)(H,27,28,30)
InChIKeyHXTKNPIYDIHXDU-UHFFFAOYSA-N
MW493.57 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 123297321) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID123297321
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Nametert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(C#N)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C25H31N7O4/c1-25(2,3)36-24(34)29-20-8-9-32(16-20)23-27-15-18(14-26)21(30-23)28-19-6-4-17(5-7-19)22(33)31-10-12-35-13-11-31/h4-7,15,20H,8-13,16H2,1-3H3,(H,29,34)(H,27,28,30)
InChIKeyHXTKNPIYDIHXDU-UHFFFAOYSA-N
XLogP2.67
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114736
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;3-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 159456829
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate
CID 118115017
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 138504232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 123297321) is tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncc(C#N)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.
What is the InChIKey of tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is HXTKNPIYDIHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-25(2,3)36-24(34)29-20-8-9-32(16-20)23-27-15-18(14-26)21(30-23)28-19-6-4-17(5-7-19)22(33)31-10-12-35-13-11-31/h4-7,15,20H,8-13,16H2,1-3H3,(H,29,34)(H,27,28,30).
What are the key properties of tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123297321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).