5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine

C26H28ClN5O — CID 167375990

IUPAC5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine
SMILESCOCCN1CCC[C@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C26H28ClN5O/c1-33-15-14-31-13-7-8-19(17-31)29-26-28-16-23(27)25(30-26)22-18-32(20-9-3-2-4-10-20)24-12-6-5-11-21(22)24/h2-6,9-12,16,18-19H,7-8,13-15,17H2,1H3,(H,28,29,30)/t19-/m0/s1
InChIKeyOASLGLYNKBRNIC-IBGZPJMESA-N
MW462.00 g/mol
LogP5.26
Rot. Bonds7

About 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine

5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine (PubChem CID 167375990) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine
PubChem CID167375990
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine
SMILESCOCCN1CCC[C@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C26H28ClN5O/c1-33-15-14-31-13-7-8-19(17-31)29-26-28-16-23(27)25(30-26)22-18-32(20-9-3-2-4-10-20)24-12-6-5-11-21(22)24/h2-6,9-12,16,18-19H,7-8,13-15,17H2,1H3,(H,28,29,30)/t19-/m0/s1
InChIKeyOASLGLYNKBRNIC-IBGZPJMESA-N
XLogP5.26
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
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
(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167376031
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
CID 150510793
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)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025282
(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
CID 129292882
tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376042
2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide
CID 175111850
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
CID 118034036

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine (CID 167375990) is 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine is COCCN1CCC[C@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine?
The InChIKey is OASLGLYNKBRNIC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-33-15-14-31-13-7-8-19(17-31)29-26-28-16-23(27)25(30-26)22-18-32(20-9-3-2-4-10-20)24-12-6-5-11-21(22)24/h2-6,9-12,16,18-19H,7-8,13-15,17H2,1H3,(H,28,29,30)/t19-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine has a molecular weight of 462.00 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 167375990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).