tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C44H52ClFN8O5 — CID 153292347

IUPACtert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(C(C)=O)c2nc(C(C)C)c(-n3c(=O)nc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1
InChIInChI=1S/C44H52ClFN8O5/c1-24(2)35-38(36(25(3)4)49-41(48-35)53(28(7)55)23-29-16-18-30(58-11)19-17-29)54-40-32(20-33(45)37(47-40)31-14-12-13-15-34(31)46)39(50-42(54)56)51-21-27(6)52(22-26(51)5)43(57)59-44(8,9)10/h12-20,24-27H,21-23H2,1-11H3/t26-,27+/m0/s1
InChIKeyHHVLBLCPJUPFBR-RRPNLBNLSA-N
MW827.40 g/mol
LogP8.67
Rot. Bonds9

About tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153292347) has the molecular formula C44H52ClFN8O5 and a molecular weight of 827.40 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID153292347
Molecular FormulaC44H52ClFN8O5
Molecular Weight827.40 g/mol
Exact Mass826.37
IUPAC Nametert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(C(C)=O)c2nc(C(C)C)c(-n3c(=O)nc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1
InChIInChI=1S/C44H52ClFN8O5/c1-24(2)35-38(36(25(3)4)49-41(48-35)53(28(7)55)23-29-16-18-30(58-11)19-17-29)54-40-32(20-33(45)37(47-40)31-14-12-13-15-34(31)46)39(50-42(54)56)51-21-27(6)52(22-26(51)5)43(57)59-44(8,9)10/h12-20,24-27H,21-23H2,1-11H3/t26-,27+/m0/s1
InChIKeyHHVLBLCPJUPFBR-RRPNLBNLSA-N
XLogP8.67
TPSA135.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.40
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 153292347) is tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is COc1ccc(CN(C(C)=O)c2nc(C(C)C)c(-n3c(=O)nc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is HHVLBLCPJUPFBR-RRPNLBNLSA-N. The full InChI is InChI=1S/C44H52ClFN8O5/c1-24(2)35-38(36(25(3)4)49-41(48-35)53(28(7)55)23-29-16-18-30(58-11)19-17-29)54-40-32(20-33(45)37(47-40)31-14-12-13-15-34(31)46)39(50-42(54)56)51-21-27(6)52(22-26(51)5)43(57)59-44(8,9)10/h12-20,24-27H,21-23H2,1-11H3/t26-,27+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 827.40 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[1-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153292347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).