4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol

C33H33F3N8O2 — CID 164534316

IUPAC4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol
SMILESCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCn6nc(N)cc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H33F3N8O2/c1-18-25(35)5-4-19-10-22(45)12-23(27(18)19)29-28(36)30-24(14-38-29)31(42-7-3-9-44-21(16-42)11-26(37)41-44)40-32(39-30)46-17-33-6-2-8-43(33)15-20(34)13-33/h4-5,10-12,14,20,45H,2-3,6-9,13,15-17H2,1H3,(H2,37,41)/t20-,33+/m1/s1
InChIKeyXYWHXGLEMYCPPP-BPJXYHRLSA-N
MW630.68 g/mol
LogP5.28
Rot. Bonds5

About 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol

4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol (PubChem CID 164534316) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol
PubChem CID164534316
Molecular FormulaC33H33F3N8O2
Molecular Weight630.68 g/mol
Exact Mass630.27
IUPAC Name4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol
SMILESCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCn6nc(N)cc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H33F3N8O2/c1-18-25(35)5-4-19-10-22(45)12-23(27(18)19)29-28(36)30-24(14-38-29)31(42-7-3-9-44-21(16-42)11-26(37)41-44)40-32(39-30)46-17-33-6-2-8-43(33)15-20(34)13-33/h4-5,10-12,14,20,45H,2-3,6-9,13,15-17H2,1H3,(H2,37,41)/t20-,33+/m1/s1
InChIKeyXYWHXGLEMYCPPP-BPJXYHRLSA-N
XLogP5.28
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol?
The IUPAC name of 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol (CID 164534316) is 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol.
What is the SMILES notation for 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol?
The canonical SMILES for 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol is Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCn6nc(N)cc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol?
The InChIKey is XYWHXGLEMYCPPP-BPJXYHRLSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-18-25(35)5-4-19-10-22(45)12-23(27(18)19)29-28(36)30-24(14-38-29)31(42-7-3-9-44-21(16-42)11-26(37)41-44)40-32(39-30)46-17-33-6-2-8-43(33)15-20(34)13-33/h4-5,10-12,14,20,45H,2-3,6-9,13,15-17H2,1H3,(H2,37,41)/t20-,33+/m1/s1.
What are the key properties of 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol?
4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol has a molecular weight of 630.68 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-methylnaphthalen-2-ol is sourced from PubChem (CID 164534316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).