5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine

C24H24ClN5 — CID 16739311

IUPAC5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine
SMILESClc1cnc(Nc2ccc(CCN3CCCC3)cc2)nc1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H24ClN5/c25-21-16-27-24(29-23(21)19-6-5-18-9-11-26-22(18)15-19)28-20-7-3-17(4-8-20)10-14-30-12-1-2-13-30/h3-9,11,15-16,26H,1-2,10,12-14H2,(H,27,28,29)
InChIKeyRBWPUACOPXHFHA-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.66
Rot. Bonds6

About 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine

5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine (PubChem CID 16739311) has the molecular formula C24H24ClN5 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine
PubChem CID16739311
Molecular FormulaC24H24ClN5
Molecular Weight417.94 g/mol
Exact Mass417.17
IUPAC Name5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine
SMILESClc1cnc(Nc2ccc(CCN3CCCC3)cc2)nc1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H24ClN5/c25-21-16-27-24(29-23(21)19-6-5-18-9-11-26-22(18)15-19)28-20-7-3-17(4-8-20)10-14-30-12-1-2-13-30/h3-9,11,15-16,26H,1-2,10,12-14H2,(H,27,28,29)
InChIKeyRBWPUACOPXHFHA-UHFFFAOYSA-N
XLogP5.66
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine (CID 16739311) is 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine is Clc1cnc(Nc2ccc(CCN3CCCC3)cc2)nc1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine?
The InChIKey is RBWPUACOPXHFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5/c25-21-16-27-24(29-23(21)19-6-5-18-9-11-26-22(18)15-19)28-20-7-3-17(4-8-20)10-14-30-12-1-2-13-30/h3-9,11,15-16,26H,1-2,10,12-14H2,(H,27,28,29).
What are the key properties of 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine?
5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine has a molecular weight of 417.94 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1H-indol-6-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 16739311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).