tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate

C27H30ClN5O4 — CID 129087797

IUPACtert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(CN2C(=O)c3ccc(Nc4cc(NC(=O)OC(C)(C)C)ncn4)c(Cl)c3C2(C)C)cc1
InChIInChI=1S/C27H30ClN5O4/c1-26(2,3)37-25(35)32-21-13-20(29-15-30-21)31-19-12-11-18-22(23(19)28)27(4,5)33(24(18)34)14-16-7-9-17(36-6)10-8-16/h7-13,15H,14H2,1-6H3,(H2,29,30,31,32,35)
InChIKeyPELKHZLORKBWDU-UHFFFAOYSA-N
MW524.02 g/mol
LogP6.12
Rot. Bonds6

About tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate

tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate (PubChem CID 129087797) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate
PubChem CID129087797
Molecular FormulaC27H30ClN5O4
Molecular Weight524.02 g/mol
Exact Mass523.20
IUPAC Nametert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(CN2C(=O)c3ccc(Nc4cc(NC(=O)OC(C)(C)C)ncn4)c(Cl)c3C2(C)C)cc1
InChIInChI=1S/C27H30ClN5O4/c1-26(2,3)37-25(35)32-21-13-20(29-15-30-21)31-19-12-11-18-22(23(19)28)27(4,5)33(24(18)34)14-16-7-9-17(36-6)10-8-16/h7-13,15H,14H2,1-6H3,(H2,29,30,31,32,35)
InChIKeyPELKHZLORKBWDU-UHFFFAOYSA-N
XLogP6.12
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate (CID 129087797) is tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate is COc1ccc(CN2C(=O)c3ccc(Nc4cc(NC(=O)OC(C)(C)C)ncn4)c(Cl)c3C2(C)C)cc1.
What is the InChIKey of tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate?
The InChIKey is PELKHZLORKBWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-26(2,3)37-25(35)32-21-13-20(29-15-30-21)31-19-12-11-18-22(23(19)28)27(4,5)33(24(18)34)14-16-7-9-17(36-6)10-8-16/h7-13,15H,14H2,1-6H3,(H2,29,30,31,32,35).
What are the key properties of tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate?
tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate has a molecular weight of 524.02 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 129087797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).