4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine

C30H35N9O — CID 118031456

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
SMILESCN1CCC[C@@H](Oc2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2)C1
InChIInChI=1S/C30H35N9O/c1-37-13-5-8-27(21-37)40-26-11-9-25(10-12-26)35-28-33-22-34-30(36-28)39-16-14-38(15-17-39)29-31-19-24(20-32-29)18-23-6-3-2-4-7-23/h2-4,6-7,9-12,19-20,22,27H,5,8,13-18,21H2,1H3,(H,33,34,35,36)/t27-/m1/s1
InChIKeyDOBJJGKKZMHCGX-HHHXNRCGSA-N
MW537.67 g/mol
LogP3.80
Rot. Bonds8

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine (PubChem CID 118031456) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
PubChem CID118031456
Molecular FormulaC30H35N9O
Molecular Weight537.67 g/mol
Exact Mass537.30
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
SMILESCN1CCC[C@@H](Oc2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2)C1
InChIInChI=1S/C30H35N9O/c1-37-13-5-8-27(21-37)40-26-11-9-25(10-12-26)35-28-33-22-34-30(36-28)39-16-14-38(15-17-39)29-31-19-24(20-32-29)18-23-6-3-2-4-7-23/h2-4,6-7,9-12,19-20,22,27H,5,8,13-18,21H2,1H3,(H,33,34,35,36)/t27-/m1/s1
InChIKeyDOBJJGKKZMHCGX-HHHXNRCGSA-N
XLogP3.80
TPSA95.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine (CID 118031456) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine is CN1CCC[C@@H](Oc2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2)C1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
The InChIKey is DOBJJGKKZMHCGX-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35N9O/c1-37-13-5-8-27(21-37)40-26-11-9-25(10-12-26)35-28-33-22-34-30(36-28)39-16-14-38(15-17-39)29-31-19-24(20-32-29)18-23-6-3-2-4-7-23/h2-4,6-7,9-12,19-20,22,27H,5,8,13-18,21H2,1H3,(H,33,34,35,36)/t27-/m1/s1.
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine has a molecular weight of 537.67 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[(3R)-1-methylpiperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).