7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

C21H28ClFN6O — CID 156645713

IUPAC7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(Cl)ncc23)CC(C)N1
InChIInChI=1S/C21H28ClFN6O/c1-13-10-28(11-14(2)25-13)19-15-9-24-18(22)16(23)17(15)26-20(27-19)30-12-21-5-3-7-29(21)8-4-6-21/h9,13-14,25H,3-8,10-12H2,1-2H3
InChIKeyHLCCFYNFCHSRKP-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.01
Rot. Bonds4

About 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 156645713) has the molecular formula C21H28ClFN6O and a molecular weight of 434.95 g/mol. Its IUPAC name is 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
PubChem CID156645713
Molecular FormulaC21H28ClFN6O
Molecular Weight434.95 g/mol
Exact Mass434.20
IUPAC Name7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(Cl)ncc23)CC(C)N1
InChIInChI=1S/C21H28ClFN6O/c1-13-10-28(11-14(2)25-13)19-15-9-24-18(22)16(23)17(15)26-20(27-19)30-12-21-5-3-7-29(21)8-4-6-21/h9,13-14,25H,3-8,10-12H2,1-2H3
InChIKeyHLCCFYNFCHSRKP-UHFFFAOYSA-N
XLogP3.01
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (CID 156645713) is 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is CC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(Cl)ncc23)CC(C)N1.
What is the InChIKey of 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The InChIKey is HLCCFYNFCHSRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN6O/c1-13-10-28(11-14(2)25-13)19-15-9-24-18(22)16(23)17(15)26-20(27-19)30-12-21-5-3-7-29(21)8-4-6-21/h9,13-14,25H,3-8,10-12H2,1-2H3.
What are the key properties of 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 434.95 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 156645713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).