tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate

C28H35N7O3 — CID 70571052

IUPACtert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2cnc(N3CCN(c4cccnc4)CC3)nc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H35N7O3/c1-28(2,3)38-27(37)32-19-25(36)33(4)20-21-7-5-8-22(15-21)23-16-30-26(31-17-23)35-13-11-34(12-14-35)24-9-6-10-29-18-24/h5-10,15-18H,11-14,19-20H2,1-4H3,(H,32,37)
InChIKeySXEZLXLXXOGRQO-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.35
Rot. Bonds7

About tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate (PubChem CID 70571052) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
PubChem CID70571052
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Nametert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2cnc(N3CCN(c4cccnc4)CC3)nc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H35N7O3/c1-28(2,3)38-27(37)32-19-25(36)33(4)20-21-7-5-8-22(15-21)23-16-30-26(31-17-23)35-13-11-34(12-14-35)24-9-6-10-29-18-24/h5-10,15-18H,11-14,19-20H2,1-4H3,(H,32,37)
InChIKeySXEZLXLXXOGRQO-UHFFFAOYSA-N
XLogP3.35
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate (CID 70571052) is tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate is CN(Cc1cccc(-c2cnc(N3CCN(c4cccnc4)CC3)nc2)c1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
The InChIKey is SXEZLXLXXOGRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-28(2,3)38-27(37)32-19-25(36)33(4)20-21-7-5-8-22(15-21)23-16-30-26(31-17-23)35-13-11-34(12-14-35)24-9-6-10-29-18-24/h5-10,15-18H,11-14,19-20H2,1-4H3,(H,32,37).
What are the key properties of tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate has a molecular weight of 517.63 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70571052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).