tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate

C28H40ClFN6O3 — CID 138462327

IUPACtert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC=N[C@@H](C(C)C)C(/C(C)=C\C)n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)c2cc(F)c(Cl)nc21
InChIInChI=1S/C28H40ClFN6O3/c1-11-16(4)22(21(31-10)15(2)3)36-25-19(12-20(30)23(29)32-25)24(33-26(36)37)34-13-17(5)35(18(6)14-34)27(38)39-28(7,8)9/h11-12,15,17-18,21-22H,10,13-14H2,1-9H3/b16-11-/t17-,18+,21-,22?/m0/s1
InChIKeyNRRWJJNZAHZZLX-FOJRPXSDSA-N
MW563.12 g/mol
LogP5.65
Rot. Bonds6

About tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 138462327) has the molecular formula C28H40ClFN6O3 and a molecular weight of 563.12 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID138462327
Molecular FormulaC28H40ClFN6O3
Molecular Weight563.12 g/mol
Exact Mass562.28
IUPAC Nametert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC=N[C@@H](C(C)C)C(/C(C)=C\C)n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)c2cc(F)c(Cl)nc21
InChIInChI=1S/C28H40ClFN6O3/c1-11-16(4)22(21(31-10)15(2)3)36-25-19(12-20(30)23(29)32-25)24(33-26(36)37)34-13-17(5)35(18(6)14-34)27(38)39-28(7,8)9/h11-12,15,17-18,21-22H,10,13-14H2,1-9H3/b16-11-/t17-,18+,21-,22?/m0/s1
InChIKeyNRRWJJNZAHZZLX-FOJRPXSDSA-N
XLogP5.65
TPSA92.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 138462327) is tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate is C=N[C@@H](C(C)C)C(/C(C)=C\C)n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)c2cc(F)c(Cl)nc21.
What is the InChIKey of tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is NRRWJJNZAHZZLX-FOJRPXSDSA-N. The full InChI is InChI=1S/C28H40ClFN6O3/c1-11-16(4)22(21(31-10)15(2)3)36-25-19(12-20(30)23(29)32-25)24(33-26(36)37)34-13-17(5)35(18(6)14-34)27(38)39-28(7,8)9/h11-12,15,17-18,21-22H,10,13-14H2,1-9H3/b16-11-/t17-,18+,21-,22?/m0/s1.
What are the key properties of tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 563.12 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-[7-chloro-1-[(Z,5S)-3,6-dimethyl-5-(methylideneamino)hept-2-en-4-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 138462327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).