tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

C27H34ClFN6O3 — CID 153278642

IUPACtert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C27H34ClFN6O3/c1-14(2)20-21(15(3)9-10-30-20)35-23-18(11-19(29)22(28)31-23)24(32-25(35)36)34-16(4)12-33(13-17(34)5)26(37)38-27(6,7)8/h9-11,14,16-17H,12-13H2,1-8H3/t16-,17+
InChIKeySCQVCIWEDWEGNB-CALCHBBNSA-N
MW545.06 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 153278642) has the molecular formula C27H34ClFN6O3 and a molecular weight of 545.06 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID153278642
Molecular FormulaC27H34ClFN6O3
Molecular Weight545.06 g/mol
Exact Mass544.24
IUPAC Nametert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C27H34ClFN6O3/c1-14(2)20-21(15(3)9-10-30-20)35-23-18(11-19(29)22(28)31-23)24(32-25(35)36)34-16(4)12-33(13-17(34)5)26(37)38-27(6,7)8/h9-11,14,16-17H,12-13H2,1-8H3/t16-,17+
InChIKeySCQVCIWEDWEGNB-CALCHBBNSA-N
XLogP5.23
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (CID 153278642) is tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.
What is the InChIKey of tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is SCQVCIWEDWEGNB-CALCHBBNSA-N. The full InChI is InChI=1S/C27H34ClFN6O3/c1-14(2)20-21(15(3)9-10-30-20)35-23-18(11-19(29)22(28)31-23)24(32-25(35)36)34-16(4)12-33(13-17(34)5)26(37)38-27(6,7)8/h9-11,14,16-17H,12-13H2,1-8H3/t16-,17+.
What are the key properties of tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 545.06 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153278642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).