N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine

C51H57N11O2S — CID 68735969

IUPACN-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
SMILESCN(Cc1nc(-c2cccc3[nH]ccc23)cc(N2CCOCC2)n1)Cc1cccs1.c1ccc(CN2CCC(Nc3nc(-c4cccc5[nH]ccc45)cc(N4CCOCC4)n3)CC2)cc1
InChIInChI=1S/C28H32N6O.C23H25N5OS/c1-2-5-21(6-3-1)20-33-13-10-22(11-14-33)30-28-31-26(19-27(32-28)34-15-17-35-18-16-34)23-7-4-8-25-24(23)9-12-29-25;1-27(15-17-4-3-13-30-17)16-22-25-21(14-23(26-22)28-9-11-29-12-10-28)18-5-2-6-20-19(18)7-8-24-20/h1-9,12,19,22,29H,10-11,13-18,20H2,(H,30,31,32);2-8,13-14,24H,9-12,15-16H2,1H3
InChIKeyCMNVKPTUUSNBDK-UHFFFAOYSA-N
MW888.16 g/mol
LogP8.69
Rot. Bonds12

About N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine

N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine (PubChem CID 68735969) has the molecular formula C51H57N11O2S and a molecular weight of 888.16 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
PubChem CID68735969
Molecular FormulaC51H57N11O2S
Molecular Weight888.16 g/mol
Exact Mass887.44
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
SMILESCN(Cc1nc(-c2cccc3[nH]ccc23)cc(N2CCOCC2)n1)Cc1cccs1.c1ccc(CN2CCC(Nc3nc(-c4cccc5[nH]ccc45)cc(N4CCOCC4)n3)CC2)cc1
InChIInChI=1S/C28H32N6O.C23H25N5OS/c1-2-5-21(6-3-1)20-33-13-10-22(11-14-33)30-28-31-26(19-27(32-28)34-15-17-35-18-16-34)23-7-4-8-25-24(23)9-12-29-25;1-27(15-17-4-3-13-30-17)16-22-25-21(14-23(26-22)28-9-11-29-12-10-28)18-5-2-6-20-19(18)7-8-24-20/h1-9,12,19,22,29H,10-11,13-18,20H2,(H,30,31,32);2-8,13-14,24H,9-12,15-16H2,1H3
InChIKeyCMNVKPTUUSNBDK-UHFFFAOYSA-N
XLogP8.69
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.16
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine (CID 68735969) is N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine is CN(Cc1nc(-c2cccc3[nH]ccc23)cc(N2CCOCC2)n1)Cc1cccs1.c1ccc(CN2CCC(Nc3nc(-c4cccc5[nH]ccc45)cc(N4CCOCC4)n3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The InChIKey is CMNVKPTUUSNBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O.C23H25N5OS/c1-2-5-21(6-3-1)20-33-13-10-22(11-14-33)30-28-31-26(19-27(32-28)34-15-17-35-18-16-34)23-7-4-8-25-24(23)9-12-29-25;1-27(15-17-4-3-13-30-17)16-22-25-21(14-23(26-22)28-9-11-29-12-10-28)18-5-2-6-20-19(18)7-8-24-20/h1-9,12,19,22,29H,10-11,13-18,20H2,(H,30,31,32);2-8,13-14,24H,9-12,15-16H2,1H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine has a molecular weight of 888.16 g/mol, XLogP of 8.69, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-amine;N-[[4-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 68735969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).