6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine

C27H31N5O — CID 175181050

IUPAC6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCC3CCNCC3)c2)cc(-c2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C27H31N5O/c1-18(22-4-3-5-24(14-22)33-17-20-8-11-28-12-9-20)30-27-16-26(31-19(2)32-27)23-7-6-21-10-13-29-25(21)15-23/h3-7,10,13-16,18,20,28-29H,8-9,11-12,17H2,1-2H3,(H,30,31,32)
InChIKeyYMIHBRJPJAPWQG-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.48
Rot. Bonds7

About 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine

6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 175181050) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID175181050
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCC3CCNCC3)c2)cc(-c2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C27H31N5O/c1-18(22-4-3-5-24(14-22)33-17-20-8-11-28-12-9-20)30-27-16-26(31-19(2)32-27)23-7-6-21-10-13-29-25(21)15-23/h3-7,10,13-16,18,20,28-29H,8-9,11-12,17H2,1-2H3,(H,30,31,32)
InChIKeyYMIHBRJPJAPWQG-UHFFFAOYSA-N
XLogP5.48
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine (CID 175181050) is 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCC3CCNCC3)c2)cc(-c2ccc3cc[nH]c3c2)n1.
What is the InChIKey of 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is YMIHBRJPJAPWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-18(22-4-3-5-24(14-22)33-17-20-8-11-28-12-9-20)30-27-16-26(31-19(2)32-27)23-7-6-21-10-13-29-25(21)15-23/h3-7,10,13-16,18,20,28-29H,8-9,11-12,17H2,1-2H3,(H,30,31,32).
What are the key properties of 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 441.58 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 175181050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).