5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine

C33H34F2N8O — CID 164534394

IUPAC5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
SMILESCc1c(N)nn2c1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)CCC2
InChIInChI=1S/C33H34F2N8O/c1-20-25-18-41(13-6-16-43(25)40-30(20)36)31-23-17-37-28(22-9-2-7-21-8-3-10-24(34)26(21)22)27(35)29(23)38-32(39-31)44-19-33-11-4-14-42(33)15-5-12-33/h2-3,7-10,17H,4-6,11-16,18-19H2,1H3,(H2,36,40)
InChIKeyBBZWSNAZHUBBRQ-UHFFFAOYSA-N
MW596.69 g/mol
LogP5.63
Rot. Bonds5

About 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine

5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine (PubChem CID 164534394) has the molecular formula C33H34F2N8O and a molecular weight of 596.69 g/mol. Its IUPAC name is 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine.

Molecular Properties

Compound Name5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
PubChem CID164534394
Molecular FormulaC33H34F2N8O
Molecular Weight596.69 g/mol
Exact Mass596.28
IUPAC Name5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
SMILESCc1c(N)nn2c1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)CCC2
InChIInChI=1S/C33H34F2N8O/c1-20-25-18-41(13-6-16-43(25)40-30(20)36)31-23-17-37-28(22-9-2-7-21-8-3-10-24(34)26(21)22)27(35)29(23)38-32(39-31)44-19-33-11-4-14-42(33)15-5-12-33/h2-3,7-10,17H,4-6,11-16,18-19H2,1H3,(H2,36,40)
InChIKeyBBZWSNAZHUBBRQ-UHFFFAOYSA-N
XLogP5.63
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
The IUPAC name of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine (CID 164534394) is 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine.
What is the SMILES notation for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
The canonical SMILES for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine is Cc1c(N)nn2c1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)CCC2.
What is the InChIKey of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
The InChIKey is BBZWSNAZHUBBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N8O/c1-20-25-18-41(13-6-16-43(25)40-30(20)36)31-23-17-37-28(22-9-2-7-21-8-3-10-24(34)26(21)22)27(35)29(23)38-32(39-31)44-19-33-11-4-14-42(33)15-5-12-33/h2-3,7-10,17H,4-6,11-16,18-19H2,1H3,(H2,36,40).
What are the key properties of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine has a molecular weight of 596.69 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine is sourced from PubChem (CID 164534394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).