(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

C25H24ClN5 — CID 167376031

IUPAC(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESClc1cnc(N[C@@H]2CN3CCC2CC3)nc1-c1cn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H24ClN5/c26-21-14-27-25(28-22-16-30-12-10-17(22)11-13-30)29-24(21)20-15-31(18-6-2-1-3-7-18)23-9-5-4-8-19(20)23/h1-9,14-15,17,22H,10-13,16H2,(H,27,28,29)/t22-/m1/s1
InChIKeyOTBCAQILQWZFJN-JOCHJYFZSA-N
MW429.96 g/mol
LogP5.25
Rot. Bonds4

About (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 167376031) has the molecular formula C25H24ClN5 and a molecular weight of 429.96 g/mol. Its IUPAC name is (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID167376031
Molecular FormulaC25H24ClN5
Molecular Weight429.96 g/mol
Exact Mass429.17
IUPAC Name(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESClc1cnc(N[C@@H]2CN3CCC2CC3)nc1-c1cn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H24ClN5/c26-21-14-27-25(28-22-16-30-12-10-17(22)11-13-30)29-24(21)20-15-31(18-6-2-1-3-7-18)23-9-5-4-8-19(20)23/h1-9,14-15,17,22H,10-13,16H2,(H,27,28,29)/t22-/m1/s1
InChIKeyOTBCAQILQWZFJN-JOCHJYFZSA-N
XLogP5.25
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 129292951
(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 129292952
5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine
CID 167375990
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
CID 129292882
4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide
CID 122537868
N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025152
3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;methyliminophosphane;bis(sulfur dioxide);trans-(1R,3R)-3-aminocyclohexan-1-ol;trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol;hydrochloride
CID 161047414
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
CID 150510793
cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
CID 118034036
N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025282
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylpyrrolo[2,3-b]pyridin-5-amine
CID 163530240

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 167376031) is (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is Clc1cnc(N[C@@H]2CN3CCC2CC3)nc1-c1cn(-c2ccccc2)c2ccccc12.
What is the InChIKey of (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is OTBCAQILQWZFJN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24ClN5/c26-21-14-27-25(28-22-16-30-12-10-17(22)11-13-30)29-24(21)20-15-31(18-6-2-1-3-7-18)23-9-5-4-8-19(20)23/h1-9,14-15,17,22H,10-13,16H2,(H,27,28,29)/t22-/m1/s1.
What are the key properties of (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 429.96 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 167376031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).