(3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C44H45ClFN7O5 — CID 146235202

IUPAC(3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCN(C(=O)O)C[C@@H]4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1
InChIInChI=1S/C44H45ClFN7O5/c1-26(2)38-40(27(3)21-37(47-38)51(24-29-11-15-31(57-5)16-12-29)25-30-13-17-32(58-6)18-14-30)53-42-34(22-35(45)39(48-42)33-9-7-8-10-36(33)46)41(49-43(53)54)52-20-19-50(44(55)56)23-28(52)4/h7-18,21-22,26,28H,19-20,23-25H2,1-6H3,(H,55,56)/t28-/m0/s1
InChIKeyWYXXTWQMTHXGEZ-NDEPHWFRSA-N
MW806.34 g/mol
LogP8.48
Rot. Bonds11

About (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146235202) has the molecular formula C44H45ClFN7O5 and a molecular weight of 806.34 g/mol. Its IUPAC name is (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146235202
Molecular FormulaC44H45ClFN7O5
Molecular Weight806.34 g/mol
Exact Mass805.32
IUPAC Name(3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCN(C(=O)O)C[C@@H]4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1
InChIInChI=1S/C44H45ClFN7O5/c1-26(2)38-40(27(3)21-37(47-38)51(24-29-11-15-31(57-5)16-12-29)25-30-13-17-32(58-6)18-14-30)53-42-34(22-35(45)39(48-42)33-9-7-8-10-36(33)46)41(49-43(53)54)52-20-19-50(44(55)56)23-28(52)4/h7-18,21-22,26,28H,19-20,23-25H2,1-6H3,(H,55,56)/t28-/m0/s1
InChIKeyWYXXTWQMTHXGEZ-NDEPHWFRSA-N
XLogP8.48
TPSA126.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.34
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146235202) is (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCN(C(=O)O)C[C@@H]4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1.
What is the InChIKey of (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is WYXXTWQMTHXGEZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C44H45ClFN7O5/c1-26(2)38-40(27(3)21-37(47-38)51(24-29-11-15-31(57-5)16-12-29)25-30-13-17-32(58-6)18-14-30)53-42-34(22-35(45)39(48-42)33-9-7-8-10-36(33)46)41(49-43(53)54)52-20-19-50(44(55)56)23-28(52)4/h7-18,21-22,26,28H,19-20,23-25H2,1-6H3,(H,55,56)/t28-/m0/s1.
What are the key properties of (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 806.34 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146235202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).