tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C25H35N5O3 — CID 140529988

IUPACtert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(C)Nc1c(C(=O)N2CCC(N(C)C(=O)OC(C)(C)C)C2)cnc(-c2ccccc2)c1N
InChIInChI=1S/C25H35N5O3/c1-16(2)28-22-19(14-27-21(20(22)26)17-10-8-7-9-11-17)23(31)30-13-12-18(15-30)29(6)24(32)33-25(3,4)5/h7-11,14,16,18H,12-13,15,26H2,1-6H3,(H,27,28)
InChIKeyWQSVCRKWWNZCDM-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 140529988) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID140529988
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Nametert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(C)Nc1c(C(=O)N2CCC(N(C)C(=O)OC(C)(C)C)C2)cnc(-c2ccccc2)c1N
InChIInChI=1S/C25H35N5O3/c1-16(2)28-22-19(14-27-21(20(22)26)17-10-8-7-9-11-17)23(31)30-13-12-18(15-30)29(6)24(32)33-25(3,4)5/h7-11,14,16,18H,12-13,15,26H2,1-6H3,(H,27,28)
InChIKeyWQSVCRKWWNZCDM-UHFFFAOYSA-N
XLogP4.23
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 140529988) is tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CC(C)Nc1c(C(=O)N2CCC(N(C)C(=O)OC(C)(C)C)C2)cnc(-c2ccccc2)c1N.
What is the InChIKey of tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is WQSVCRKWWNZCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-16(2)28-22-19(14-27-21(20(22)26)17-10-8-7-9-11-17)23(31)30-13-12-18(15-30)29(6)24(32)33-25(3,4)5/h7-11,14,16,18H,12-13,15,26H2,1-6H3,(H,27,28).
What are the key properties of tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 453.59 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-amino-6-phenyl-4-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 140529988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).