[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate

C18H15ClFN5O2 — CID 166539807

IUPAC[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate
SMILESO=C(Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cn1)N1CCCC1
InChIInChI=1S/C18H15ClFN5O2/c19-12-4-3-5-13(16(12)20)24-17-11-8-15(21-9-14(11)22-10-23-17)27-18(26)25-6-1-2-7-25/h3-5,8-10H,1-2,6-7H2,(H,22,23,24)
InChIKeyNCUBXCUKPYRCBM-UHFFFAOYSA-N
MW387.80 g/mol
LogP4.16
Rot. Bonds3

About [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate

[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate (PubChem CID 166539807) has the molecular formula C18H15ClFN5O2 and a molecular weight of 387.80 g/mol. Its IUPAC name is [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate
PubChem CID166539807
Molecular FormulaC18H15ClFN5O2
Molecular Weight387.80 g/mol
Exact Mass387.09
IUPAC Name[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate
SMILESO=C(Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cn1)N1CCCC1
InChIInChI=1S/C18H15ClFN5O2/c19-12-4-3-5-13(16(12)20)24-17-11-8-15(21-9-14(11)22-10-23-17)27-18(26)25-6-1-2-7-25/h3-5,8-10H,1-2,6-7H2,(H,22,23,24)
InChIKeyNCUBXCUKPYRCBM-UHFFFAOYSA-N
XLogP4.16
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-fluorophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine
CID 166538319
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
CID 166540122
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538883
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 166538763
[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-morpholin-4-ylmethanone
CID 122192384

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate (CID 166539807) is [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate is O=C(Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cn1)N1CCCC1.
What is the InChIKey of [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate?
The InChIKey is NCUBXCUKPYRCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O2/c19-12-4-3-5-13(16(12)20)24-17-11-8-15(21-9-14(11)22-10-23-17)27-18(26)25-6-1-2-7-25/h3-5,8-10H,1-2,6-7H2,(H,22,23,24).
What are the key properties of [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate?
[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate has a molecular weight of 387.80 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 166539807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).