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

C47H52ClFN8O5 — CID 153292665

IUPACtert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc(C(C)C)c2-n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)cc1
InChIInChI=1S/C47H52ClFN8O5/c1-28(2)39-41(44(51-27-50-39)54(25-31-14-18-33(60-8)19-15-31)26-32-16-20-34(61-9)21-17-32)57-43-36(22-37(48)40(52-43)35-12-10-11-13-38(35)49)42(53-45(57)58)55-23-30(4)56(24-29(55)3)46(59)62-47(5,6)7/h10-22,27-30H,23-26H2,1-9H3/t29-,30+/m0/s1
InChIKeyIKSSLIUDWQAAFK-XZWHSSHBSA-N
MW863.44 g/mol
LogP9.21
Rot. Bonds11

About tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-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-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153292665) has the molecular formula C47H52ClFN8O5 and a molecular weight of 863.44 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-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-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID153292665
Molecular FormulaC47H52ClFN8O5
Molecular Weight863.44 g/mol
Exact Mass862.37
IUPAC Nametert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc(C(C)C)c2-n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)cc1
InChIInChI=1S/C47H52ClFN8O5/c1-28(2)39-41(44(51-27-50-39)54(25-31-14-18-33(60-8)19-15-31)26-32-16-20-34(61-9)21-17-32)57-43-36(22-37(48)40(52-43)35-12-10-11-13-38(35)49)42(53-45(57)58)55-23-30(4)56(24-29(55)3)46(59)62-47(5,6)7/h10-22,27-30H,23-26H2,1-9H3/t29-,30+/m0/s1
InChIKeyIKSSLIUDWQAAFK-XZWHSSHBSA-N
XLogP9.21
TPSA128.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.44
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-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-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 153292665) is tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-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-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-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-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc(C(C)C)c2-n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)cc1.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is IKSSLIUDWQAAFK-XZWHSSHBSA-N. The full InChI is InChI=1S/C47H52ClFN8O5/c1-28(2)39-41(44(51-27-50-39)54(25-31-14-18-33(60-8)19-15-31)26-32-16-20-34(61-9)21-17-32)57-43-36(22-37(48)40(52-43)35-12-10-11-13-38(35)49)42(53-45(57)58)55-23-30(4)56(24-29(55)3)46(59)62-47(5,6)7/h10-22,27-30H,23-26H2,1-9H3/t29-,30+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-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-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-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 863.44 g/mol, XLogP of 9.21, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-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 153292665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).