4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine

C23H28ClN5 — CID 44591260

IUPAC4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine
SMILESCc1[nH]c2ccc(Cl)cc2c1CCN1CCCC(c2ccnc(NC3CC3)n2)C1
InChIInChI=1S/C23H28ClN5/c1-15-19(20-13-17(24)4-7-22(20)26-15)9-12-29-11-2-3-16(14-29)21-8-10-25-23(28-21)27-18-5-6-18/h4,7-8,10,13,16,18,26H,2-3,5-6,9,11-12,14H2,1H3,(H,25,27,28)
InChIKeyVVIDYCWBWCGBLY-UHFFFAOYSA-N
MW409.97 g/mol
LogP4.92
Rot. Bonds6

About 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine

4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine (PubChem CID 44591260) has the molecular formula C23H28ClN5 and a molecular weight of 409.97 g/mol. Its IUPAC name is 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine
PubChem CID44591260
Molecular FormulaC23H28ClN5
Molecular Weight409.97 g/mol
Exact Mass409.20
IUPAC Name4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine
SMILESCc1[nH]c2ccc(Cl)cc2c1CCN1CCCC(c2ccnc(NC3CC3)n2)C1
InChIInChI=1S/C23H28ClN5/c1-15-19(20-13-17(24)4-7-22(20)26-15)9-12-29-11-2-3-16(14-29)21-8-10-25-23(28-21)27-18-5-6-18/h4,7-8,10,13,16,18,26H,2-3,5-6,9,11-12,14H2,1H3,(H,25,27,28)
InChIKeyVVIDYCWBWCGBLY-UHFFFAOYSA-N
XLogP4.92
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.97
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

L-745870
CID 5311200
4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
4-(4-Amino-6-(5-chloro-1H-indol-4-ylmethyl)-(1,3,5)triazin-2-ylamino)-benzonitrile
CID 448533
4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-amine
CID 17751819
Tuspetinib
CID 135390910
6-Chloro-N-Cyclohexyl-4-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyridin-2-Amine
CID 49843482
2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole
CID 2813100
1-(4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methanamine
CID 11696113
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
1-(4-(4-chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methanamine
CID 24762195
Spiro(3H-indole-3,4'-piperidine), 5-chloro-1,2-dihydro-1-(1H-pyrrolo(2,3-d)pyrimidin-4-yl)-
CID 11702853
Pyrrolopyrimidine, 13g
CID 11995746

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine?
The IUPAC name of 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine (CID 44591260) is 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine is Cc1[nH]c2ccc(Cl)cc2c1CCN1CCCC(c2ccnc(NC3CC3)n2)C1.
What is the InChIKey of 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine?
The InChIKey is VVIDYCWBWCGBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5/c1-15-19(20-13-17(24)4-7-22(20)26-15)9-12-29-11-2-3-16(14-29)21-8-10-25-23(28-21)27-18-5-6-18/h4,7-8,10,13,16,18,26H,2-3,5-6,9,11-12,14H2,1H3,(H,25,27,28).
What are the key properties of 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine?
4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine has a molecular weight of 409.97 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine is sourced from PubChem (CID 44591260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).