7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine

C23H31ClFN5O — CID 177329915

IUPAC7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine
SMILESCN(CCCC1CCC1)c1nc(OCC23CCCN2CCC3)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C23H31ClFN5O/c1-29(11-3-8-16-6-2-7-16)21-17-14-26-20(24)18(25)19(17)27-22(28-21)31-15-23-9-4-12-30(23)13-5-10-23/h14,16H,2-13,15H2,1H3
InChIKeyVBIOPIFBURPRQB-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.84
Rot. Bonds8

About 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine

7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine (PubChem CID 177329915) has the molecular formula C23H31ClFN5O and a molecular weight of 447.99 g/mol. Its IUPAC name is 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine
PubChem CID177329915
Molecular FormulaC23H31ClFN5O
Molecular Weight447.99 g/mol
Exact Mass447.22
IUPAC Name7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine
SMILESCN(CCCC1CCC1)c1nc(OCC23CCCN2CCC3)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C23H31ClFN5O/c1-29(11-3-8-16-6-2-7-16)21-17-14-26-20(24)18(25)19(17)27-22(28-21)31-15-23-9-4-12-30(23)13-5-10-23/h14,16H,2-13,15H2,1H3
InChIKeyVBIOPIFBURPRQB-UHFFFAOYSA-N
XLogP4.84
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane
CID 178017993
cyclopropane;3-[3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethane
CID 177329726
4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 175889260
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645519
3-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propanamide
CID 164534695
tert-butyl (2S,6R)-4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 176863249
tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
CID 170704384
7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one
CID 164535393
(3S)-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 171783300
7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 174214166
7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-(methoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine
CID 175977793
4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 176594058

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine (CID 177329915) is 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine is CN(CCCC1CCC1)c1nc(OCC23CCCN2CCC3)nc2c(F)c(Cl)ncc12.
What is the InChIKey of 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is VBIOPIFBURPRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN5O/c1-29(11-3-8-16-6-2-7-16)21-17-14-26-20(24)18(25)19(17)27-22(28-21)31-15-23-9-4-12-30(23)13-5-10-23/h14,16H,2-13,15H2,1H3.
What are the key properties of 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine?
7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 447.99 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-cyclobutylpropyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-methylpyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177329915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).