4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine

C25H27N5O — CID 95806761

IUPAC4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2cnc(N)nc2[C@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)cc1
InChIInChI=1S/C25H27N5O/c1-31-21-7-5-18(6-8-21)22-14-28-25(26)29-24(22)20-3-2-12-30(16-20)15-17-4-9-23-19(13-17)10-11-27-23/h4-11,13-14,20,27H,2-3,12,15-16H2,1H3,(H2,26,28,29)/t20-/m0/s1
InChIKeyMGASDUBDTOFMPG-FQEVSTJZSA-N
MW413.53 g/mol
LogP4.60
Rot. Bonds5

About 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine

4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine (PubChem CID 95806761) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
PubChem CID95806761
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2cnc(N)nc2[C@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)cc1
InChIInChI=1S/C25H27N5O/c1-31-21-7-5-18(6-8-21)22-14-28-25(26)29-24(22)20-3-2-12-30(16-20)15-17-4-9-23-19(13-17)10-11-27-23/h4-11,13-14,20,27H,2-3,12,15-16H2,1H3,(H2,26,28,29)/t20-/m0/s1
InChIKeyMGASDUBDTOFMPG-FQEVSTJZSA-N
XLogP4.60
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-4-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 95806391
1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110248860
5-(4-methoxyphenyl)-4-[(3R)-1-[[2-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]pyrimidin-2-amine
CID 95806723
1-[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95806534
[4-[6-[(3R)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]pyrazin-2-yl]phenyl]methanol
CID 95820106
4-[2-amino-4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248773
[(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95806590
[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
CID 110248847
4-cyclopropyl-5-(4-methoxyphenyl)pyrimidin-2-amine
CID 118709184
4-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248794
5-(4-methoxyphenyl)-4-piperidin-3-ylpyrimidin-2-amine
CID 110246159
4-[2-amino-4-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806446

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine (CID 95806761) is 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine is COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)cc1.
What is the InChIKey of 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is MGASDUBDTOFMPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N5O/c1-31-21-7-5-18(6-8-21)22-14-28-25(26)29-24(22)20-3-2-12-30(16-20)15-17-4-9-23-19(13-17)10-11-27-23/h4-11,13-14,20,27H,2-3,12,15-16H2,1H3,(H2,26,28,29)/t20-/m0/s1.
What are the key properties of 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine?
4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 413.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(1H-indol-5-ylmethyl)piperidin-3-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 95806761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).