tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate

C18H21Cl2FN6O2 — CID 154644237

IUPACtert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate
SMILESCN(CCN(CCC#N)C(=O)OC(C)(C)C)c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C18H21Cl2FN6O2/c1-18(2,3)29-17(28)27(7-5-6-22)9-8-26(4)15-11-10-23-14(19)12(21)13(11)24-16(20)25-15/h10H,5,7-9H2,1-4H3
InChIKeyDBUICWSVFRJRFQ-UHFFFAOYSA-N
MW443.31 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate

tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate (PubChem CID 154644237) has the molecular formula C18H21Cl2FN6O2 and a molecular weight of 443.31 g/mol. Its IUPAC name is tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate
PubChem CID154644237
Molecular FormulaC18H21Cl2FN6O2
Molecular Weight443.31 g/mol
Exact Mass442.11
IUPAC Nametert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate
SMILESCN(CCN(CCC#N)C(=O)OC(C)(C)C)c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C18H21Cl2FN6O2/c1-18(2,3)29-17(28)27(7-5-6-22)9-8-26(4)15-11-10-23-14(19)12(21)13(11)24-16(20)25-15/h10H,5,7-9H2,1-4H3
InChIKeyDBUICWSVFRJRFQ-UHFFFAOYSA-N
XLogP4.06
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate (CID 154644237) is tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate is CN(CCN(CCC#N)C(=O)OC(C)(C)C)c1nc(Cl)nc2c(F)c(Cl)ncc12.
What is the InChIKey of tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate?
The InChIKey is DBUICWSVFRJRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2FN6O2/c1-18(2,3)29-17(28)27(7-5-6-22)9-8-26(4)15-11-10-23-14(19)12(21)13(11)24-16(20)25-15/h10H,5,7-9H2,1-4H3.
What are the key properties of tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate?
tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate has a molecular weight of 443.31 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate is sourced from PubChem (CID 154644237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).