5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H25ClN6O — CID 170746996

IUPAC5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3[nH]cc(C4CC5CCC(C4)N5)c23)ccc1OCc1ccccn1
InChIInChI=1S/C25H25ClN6O/c26-21-11-18(6-7-22(21)33-13-19-3-1-2-8-27-19)32-25-23-20(12-28-24(23)29-14-30-25)15-9-16-4-5-17(10-15)31-16/h1-3,6-8,11-12,14-17,31H,4-5,9-10,13H2,(H2,28,29,30,32)
InChIKeyWXDWTHWLRNLONM-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.33
Rot. Bonds6

About 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 170746996) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID170746996
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3[nH]cc(C4CC5CCC(C4)N5)c23)ccc1OCc1ccccn1
InChIInChI=1S/C25H25ClN6O/c26-21-11-18(6-7-22(21)33-13-19-3-1-2-8-27-19)32-25-23-20(12-28-24(23)29-14-30-25)15-9-16-4-5-17(10-15)31-16/h1-3,6-8,11-12,14-17,31H,4-5,9-10,13H2,(H2,28,29,30,32)
InChIKeyWXDWTHWLRNLONM-UHFFFAOYSA-N
XLogP5.33
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 170746980
1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 170746822
1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170931468
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazol-4-amine
CID 141149106
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 69026757
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-4-amine
CID 69028466
5-[(2R)-2-aminopropoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine
CID 69058267
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(3R)-piperidin-3-yl]oxyquinazolin-4-amine
CID 69024890
1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 170931627
6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile
CID 170746906
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-fluoroquinazolin-4-amine
CID 141145307
[(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol
CID 11620216

Frequently Asked Questions

What is the IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 170746996) is 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3[nH]cc(C4CC5CCC(C4)N5)c23)ccc1OCc1ccccn1.
What is the InChIKey of 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WXDWTHWLRNLONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c26-21-11-18(6-7-22(21)33-13-19-3-1-2-8-27-19)32-25-23-20(12-28-24(23)29-14-30-25)15-9-16-4-5-17(10-15)31-16/h1-3,6-8,11-12,14-17,31H,4-5,9-10,13H2,(H2,28,29,30,32).
What are the key properties of 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 460.97 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170746996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).