tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C32H36ClFN6O4 — CID 146235673

IUPACtert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc[n+]([O-])c(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C32H36ClFN6O4/c1-18(2)26-27(19(3)12-13-39(26)43)40-29-22(16-23(33)25(35-29)21-10-8-9-11-24(21)34)28(36-30(40)41)38-15-14-37(17-20(38)4)31(42)44-32(5,6)7/h8-13,16,18,20H,14-15,17H2,1-7H3/t20-/m0/s1
InChIKeyHJHYALMCZFTNFK-FQEVSTJZSA-N
MW623.13 g/mol
LogP5.75
Rot. Bonds4

About tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146235673) has the molecular formula C32H36ClFN6O4 and a molecular weight of 623.13 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146235673
Molecular FormulaC32H36ClFN6O4
Molecular Weight623.13 g/mol
Exact Mass622.25
IUPAC Nametert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc[n+]([O-])c(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C32H36ClFN6O4/c1-18(2)26-27(19(3)12-13-39(26)43)40-29-22(16-23(33)25(35-29)21-10-8-9-11-24(21)34)28(36-30(40)41)38-15-14-37(17-20(38)4)31(42)44-32(5,6)7/h8-13,16,18,20H,14-15,17H2,1-7H3/t20-/m0/s1
InChIKeyHJHYALMCZFTNFK-FQEVSTJZSA-N
XLogP5.75
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.13
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146235673) is tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1cc[n+]([O-])c(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is HJHYALMCZFTNFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H36ClFN6O4/c1-18(2)26-27(19(3)12-13-39(26)43)40-29-22(16-23(33)25(35-29)21-10-8-9-11-24(21)34)28(36-30(40)41)38-15-14-37(17-20(38)4)31(42)44-32(5,6)7/h8-13,16,18,20H,14-15,17H2,1-7H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 623.13 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146235673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).