5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine

C18H20ClN5 — CID 162667417

IUPAC5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine
SMILESC[C@@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C18H20ClN5/c1-11-6-12(8-20-7-11)23-18-22-10-15(19)17(24-18)14-9-21-16-5-3-2-4-13(14)16/h2-5,9-12,20-21H,6-8H2,1H3,(H,22,23,24)/t11-,12-/m0/s1
InChIKeyALPNZWTZGINNPH-RYUDHWBXSA-N
MW341.85 g/mol
LogP3.69
Rot. Bonds3

About 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine

5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 162667417) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID162667417
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine
SMILESC[C@@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C18H20ClN5/c1-11-6-12(8-20-7-11)23-18-22-10-15(19)17(24-18)14-9-21-16-5-3-2-4-13(14)16/h2-5,9-12,20-21H,6-8H2,1H3,(H,22,23,24)/t11-,12-/m0/s1
InChIKeyALPNZWTZGINNPH-RYUDHWBXSA-N
XLogP3.69
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine with MolForge

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Related Compounds

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CID 118025540
BN-81,644
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5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
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CID 2813100

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine (CID 162667417) is 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine is C[C@@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is ALPNZWTZGINNPH-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-11-6-12(8-20-7-11)23-18-22-10-15(19)17(24-18)14-9-21-16-5-3-2-4-13(14)16/h2-5,9-12,20-21H,6-8H2,1H3,(H,22,23,24)/t11-,12-/m0/s1.
What are the key properties of 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine?
5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 341.85 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1H-indol-3-yl)-N-[(3S,5S)-5-methylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 162667417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).