3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol

C31H36ClFN6O3 — CID 166072407

IUPAC3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
SMILESOc1cc(Cl)c(C2CC2)c(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1
InChIInChI=1S/C31H36ClFN6O3/c32-24-12-21(40)11-22(25(24)18-1-2-18)27-26(33)28-23(13-34-27)29(39-14-19-3-4-20(15-39)35-19)37-30(36-28)42-17-31(5-6-31)16-38-7-9-41-10-8-38/h11-13,18-20,35,40H,1-10,14-17H2/t19-,20+
InChIKeyUXGWOLDXMAJABH-BGYRXZFFSA-N
MW595.12 g/mol
LogP4.50
Rot. Bonds8

About 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol

3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol (PubChem CID 166072407) has the molecular formula C31H36ClFN6O3 and a molecular weight of 595.12 g/mol. Its IUPAC name is 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol.

Molecular Properties

Compound Name3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
PubChem CID166072407
Molecular FormulaC31H36ClFN6O3
Molecular Weight595.12 g/mol
Exact Mass594.25
IUPAC Name3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
SMILESOc1cc(Cl)c(C2CC2)c(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1
InChIInChI=1S/C31H36ClFN6O3/c32-24-12-21(40)11-22(25(24)18-1-2-18)27-26(33)28-23(13-34-27)29(39-14-19-3-4-20(15-39)35-19)37-30(36-28)42-17-31(5-6-31)16-38-7-9-41-10-8-38/h11-13,18-20,35,40H,1-10,14-17H2/t19-,20+
InChIKeyUXGWOLDXMAJABH-BGYRXZFFSA-N
XLogP4.50
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.12
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol with MolForge

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Related Compounds

3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
CID 166072462
9-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol
CID 171477330
3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
CID 175812704
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 172773929
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 166072412
(3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171656787
tert-butyl 3-[6-chloro-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926285
4-[8-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 168912275
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 171073342
5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
CID 171064860
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166072419
4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
CID 171769939

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol?
The IUPAC name of 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol (CID 166072407) is 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol.
What is the SMILES notation for 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol?
The canonical SMILES for 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol is Oc1cc(Cl)c(C2CC2)c(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1.
What is the InChIKey of 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol?
The InChIKey is UXGWOLDXMAJABH-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H36ClFN6O3/c32-24-12-21(40)11-22(25(24)18-1-2-18)27-26(33)28-23(13-34-27)29(39-14-19-3-4-20(15-39)35-19)37-30(36-28)42-17-31(5-6-31)16-38-7-9-41-10-8-38/h11-13,18-20,35,40H,1-10,14-17H2/t19-,20+.
What are the key properties of 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol?
3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol has a molecular weight of 595.12 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol is sourced from PubChem (CID 166072407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).