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

C25H34ClFN6O — CID 175889260

IUPAC4-[(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
SMILESCC(C)(C)[C@]12CC[C@@H](CN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C1)N2
InChIInChI=1S/C25H34ClFN6O/c1-23(2,3)25-9-6-16(31-25)13-32(14-25)21-17-12-28-20(26)18(27)19(17)29-22(30-21)34-15-24-7-4-10-33(24)11-5-8-24/h12,16,31H,4-11,13-15H2,1-3H3/t16-,25-/m0/s1
InChIKeyBNANYJNFQCKHKD-LMKMVOKYSA-N
MW489.04 g/mol
LogP4.18
Rot. Bonds4

About 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

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 (PubChem CID 175889260) has the molecular formula C25H34ClFN6O and a molecular weight of 489.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID175889260
Molecular FormulaC25H34ClFN6O
Molecular Weight489.04 g/mol
Exact Mass488.25
IUPAC Name4-[(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
SMILESCC(C)(C)[C@]12CC[C@@H](CN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C1)N2
InChIInChI=1S/C25H34ClFN6O/c1-23(2,3)25-9-6-16(31-25)13-32(14-25)21-17-12-28-20(26)18(27)19(17)29-22(30-21)34-15-24-7-4-10-33(24)11-5-8-24/h12,16,31H,4-11,13-15H2,1-3H3/t16-,25-/m0/s1
InChIKeyBNANYJNFQCKHKD-LMKMVOKYSA-N
XLogP4.18
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
CID 175943159
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
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
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
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
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
7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 170956434
(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
9-[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]-1-oxa-9-azaspiro[4.5]decane
CID 167468565
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 177373443
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
7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[C@]12CC[C@@H](CN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C1)N2.
What is the InChIKey of 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?
The InChIKey is BNANYJNFQCKHKD-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H34ClFN6O/c1-23(2,3)25-9-6-16(31-25)13-32(14-25)21-17-12-28-20(26)18(27)19(17)29-22(30-21)34-15-24-7-4-10-33(24)11-5-8-24/h12,16,31H,4-11,13-15H2,1-3H3/t16-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.04 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175889260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).