CID 164534740

C34H36F2N5O — CID 164534740

IUPAC—
SMILESCC1([C]2C=C2)CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1.[H][H]
InChIInChI=1S/C34H34F2N5O.H2/c1-33(23-11-12-23)13-4-16-40(20-33)31-25-19-37-29(24-9-2-7-22-8-3-10-26(35)27(22)24)28(36)30(25)38-32(39-31)42-21-34-14-5-17-41(34)18-6-15-34;/h2-3,7-12,19H,4-6,13-18,20-21H2,1H3;1H
InChIKeyPKMLWQQMMNGAKI-UHFFFAOYSA-N
MW568.69 g/mol
LogP7.13
Rot. Bonds6

About CID 164534740

CID 164534740 (PubChem CID 164534740) has the molecular formula C34H36F2N5O and a molecular weight of 568.69 g/mol.

Molecular Properties

Compound NameCID 164534740
PubChem CID164534740
Molecular FormulaC34H36F2N5O
Molecular Weight568.69 g/mol
Exact Mass568.29
IUPAC Name—
SMILESCC1([C]2C=C2)CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1.[H][H]
InChIInChI=1S/C34H34F2N5O.H2/c1-33(23-11-12-23)13-4-16-40(20-33)31-25-19-37-29(24-9-2-7-22-8-3-10-26(35)27(22)24)28(36)30(25)38-32(39-31)42-21-34-14-5-17-41(34)18-6-15-34;/h2-3,7-12,19H,4-6,13-18,20-21H2,1H3;1H
InChIKeyPKMLWQQMMNGAKI-UHFFFAOYSA-N
XLogP7.13
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]-1,5-diazocan-2-one
CID 164534704
(3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol
CID 164534587
8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(sulfamoylamino)piperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 175469840
N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 167120051
(3R)-1-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167468781
N-[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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetamide
CID 164535413
2-amino-3-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
CID 174013605
8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine
CID 164534687
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-cyclopropylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 167576687
(3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167381118
7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 171828522
9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one
CID 164535459

Frequently Asked Questions

What is the IUPAC name of CID 164534740?
The IUPAC name of CID 164534740 (CID 164534740) is not available.
What is the SMILES notation for CID 164534740?
The canonical SMILES for CID 164534740 is CC1([C]2C=C2)CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1.[H][H].
What is the InChIKey of CID 164534740?
The InChIKey is PKMLWQQMMNGAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N5O.H2/c1-33(23-11-12-23)13-4-16-40(20-33)31-25-19-37-29(24-9-2-7-22-8-3-10-26(35)27(22)24)28(36)30(25)38-32(39-31)42-21-34-14-5-17-41(34)18-6-15-34;/h2-3,7-12,19H,4-6,13-18,20-21H2,1H3;1H.
What are the key properties of CID 164534740?
CID 164534740 has a molecular weight of 568.69 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164534740 is sourced from PubChem (CID 164534740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).