tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C24H32ClFN6O3 — CID 155210957

IUPACtert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C24H32ClFN6O3/c1-24(2,3)35-23(33)32-14-7-8-15(32)12-31(11-14)21-17-10-27-20(25)18(26)19(17)28-22(29-21)34-13-16-6-5-9-30(16)4/h10,14-16H,5-9,11-13H2,1-4H3/t14?,15?,16-/m0/s1
InChIKeyDQQHQMLDSIKDCF-GPANFISMSA-N
MW507.01 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 155210957) has the molecular formula C24H32ClFN6O3 and a molecular weight of 507.01 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID155210957
Molecular FormulaC24H32ClFN6O3
Molecular Weight507.01 g/mol
Exact Mass506.22
IUPAC Nametert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C24H32ClFN6O3/c1-24(2,3)35-23(33)32-14-7-8-15(32)12-31(11-14)21-17-10-27-20(25)18(26)19(17)28-22(29-21)34-13-16-6-5-9-30(16)4/h10,14-16H,5-9,11-13H2,1-4H3/t14?,15?,16-/m0/s1
InChIKeyDQQHQMLDSIKDCF-GPANFISMSA-N
XLogP3.88
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 155210957) is tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DQQHQMLDSIKDCF-GPANFISMSA-N. The full InChI is InChI=1S/C24H32ClFN6O3/c1-24(2,3)35-23(33)32-14-7-8-15(32)12-31(11-14)21-17-10-27-20(25)18(26)19(17)28-22(29-21)34-13-16-6-5-9-30(16)4/h10,14-16H,5-9,11-13H2,1-4H3/t14?,15?,16-/m0/s1.
What are the key properties of tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 507.01 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 155210957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).