Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C17H21ClFN5O2 — CID 154644162

IUPACtert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC1=NC2=C(C(=NC=C2C(=N1)N3CCN(CC3)C(=O)OC(C)(C)C)Cl)F
InChIInChI=1S/C17H21ClFN5O2/c1-10-21-13-11(9-20-14(18)12(13)19)15(22-10)23-5-7-24(8-6-23)16(25)26-17(2,3)4/h9H,5-8H2,1-4H3
InChIKeyAOASKDTYPPCDGJ-UHFFFAOYSA-N
MW381.80 g/mol
LogP3.00
Rot. Bonds3

About Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 154644162) has the molecular formula C17H21ClFN5O2 and a molecular weight of 381.80 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID154644162
Molecular FormulaC17H21ClFN5O2
Molecular Weight381.80 g/mol
Exact Mass381.14
IUPAC Nametert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC1=NC2=C(C(=NC=C2C(=N1)N3CCN(CC3)C(=O)OC(C)(C)C)Cl)F
InChIInChI=1S/C17H21ClFN5O2/c1-10-21-13-11(9-20-14(18)12(13)19)15(22-10)23-5-7-24(8-6-23)16(25)26-17(2,3)4/h9H,5-8H2,1-4H3
InChIKeyAOASKDTYPPCDGJ-UHFFFAOYSA-N
XLogP3.00
TPSA71.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity512

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 53.00
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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Related Compounds

CID 86676801
CID 86676801
CID 154990754
CID 154990754
CID 16727862
CID 16727862
CID 11393449
CID 11393449
CID 11989675
CID 11989675
CID 15391819
CID 15391819
CID 18946239
CID 18946239
CID 18967316
CID 18967316
CID 18967418
CID 18967418
CID 57761075
CID 57761075
CID 58866039
CID 58866039
CID 58866044
CID 58866044

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 154644162) is tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CC1=NC2=C(C(=NC=C2C(=N1)N3CCN(CC3)C(=O)OC(C)(C)C)Cl)F.
What is the InChIKey of Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is AOASKDTYPPCDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2/c1-10-21-13-11(9-20-14(18)12(13)19)15(22-10)23-5-7-24(8-6-23)16(25)26-17(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 381.80 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 154644162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).