acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C19H21ClF4N6O2 — CID 154644124

IUPACacetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC#N.CC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C17H18ClF4N5O2.C2H3N/c1-16(2,3)29-15(28)27-6-4-26(5-7-27)13-9-8-23-12(18)10(19)11(9)24-14(25-13)17(20,21)22;1-2-3/h8H,4-7H2,1-3H3;1H3
InChIKeyUDSIAIYUSUAYJD-UHFFFAOYSA-N
MW476.86 g/mol
LogP4.42
Rot. Bonds1

About acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 154644124) has the molecular formula C19H21ClF4N6O2 and a molecular weight of 476.86 g/mol. Its IUPAC name is acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameacetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID154644124
Molecular FormulaC19H21ClF4N6O2
Molecular Weight476.86 g/mol
Exact Mass476.14
IUPAC Nameacetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC#N.CC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C17H18ClF4N5O2.C2H3N/c1-16(2,3)29-15(28)27-6-4-26(5-7-27)13-9-8-23-12(18)10(19)11(9)24-14(25-13)17(20,21)22;1-2-3/h8H,4-7H2,1-3H3;1H3
InChIKeyUDSIAIYUSUAYJD-UHFFFAOYSA-N
XLogP4.42
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.86
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Dimethylethyl (3R)-3-{[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl}-3-fluoro-1-piperidinecarboxylate
CID 86676801
Tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
4-(6-Fluoro-4-pyrido[3,4-d]pyrimidinyl)-1-piperazinecarboxylic acid tert-butyl ester
CID 11393449
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 15391819
4-{4-(3-chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 57761075
tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 58866039
tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 58916281
tert-butyl 2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969291
tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594
1,1-Dimethylethyl (3R)-3-{[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl}-3-fluoro-1-piperidinecarboxylate
CID 86706984
Tert-butyl 3-((7-chloropyrido[4,3-b]pyrazin-5-ylamino)methyl)-4,4-difluoropiperidine-1-carboxylate
CID 86706994
Tert-butyl 3-((7-chloropyrido[3,4-b]pyrazin-5-ylamino)methyl)-3-fluoropiperidine-1-carboxylate
CID 86717373

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 154644124) is acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC#N.CC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Cl)ncc23)CC1.
What is the InChIKey of acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is UDSIAIYUSUAYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF4N5O2.C2H3N/c1-16(2,3)29-15(28)27-6-4-26(5-7-27)13-9-8-23-12(18)10(19)11(9)24-14(25-13)17(20,21)22;1-2-3/h8H,4-7H2,1-3H3;1H3.
What are the key properties of acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 476.86 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 154644124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).