5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C31H31ClF2N6O2 — CID 165163006

IUPAC5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1
InChIInChI=1S/C31H31ClF2N6O2/c32-24-4-1-3-17-9-21(41)10-22(25(17)24)27-26(34)28-23(12-35-27)29(39-14-19-5-6-20(15-39)36-19)38-30(37-28)42-16-31-7-2-8-40(31)13-18(33)11-31/h1,3-4,9-10,12,18-20,36,41H,2,5-8,11,13-16H2/t18-,19?,20?,31?/m1/s1
InChIKeyMREIKMRVSAOCHR-RACLULQYSA-N
MW593.08 g/mol
LogP5.24
Rot. Bonds5

About 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 165163006) has the molecular formula C31H31ClF2N6O2 and a molecular weight of 593.08 g/mol. Its IUPAC name is 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID165163006
Molecular FormulaC31H31ClF2N6O2
Molecular Weight593.08 g/mol
Exact Mass592.22
IUPAC Name5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1
InChIInChI=1S/C31H31ClF2N6O2/c32-24-4-1-3-17-9-21(41)10-22(25(17)24)27-26(34)28-23(12-35-27)29(39-14-19-5-6-20(15-39)36-19)38-30(37-28)42-16-31-7-2-8-40(31)13-18(33)11-31/h1,3-4,9-10,12,18-20,36,41H,2,5-8,11,13-16H2/t18-,19?,20?,31?/m1/s1
InChIKeyMREIKMRVSAOCHR-RACLULQYSA-N
XLogP5.24
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 165163006) is 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1.
What is the InChIKey of 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is MREIKMRVSAOCHR-RACLULQYSA-N. The full InChI is InChI=1S/C31H31ClF2N6O2/c32-24-4-1-3-17-9-21(41)10-22(25(17)24)27-26(34)28-23(12-35-27)29(39-14-19-5-6-20(15-39)36-19)38-30(37-28)42-16-31-7-2-8-40(31)13-18(33)11-31/h1,3-4,9-10,12,18-20,36,41H,2,5-8,11,13-16H2/t18-,19?,20?,31?/m1/s1.
What are the key properties of 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 593.08 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 165163006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).