(3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol

C29H34N10O — CID 118031505

IUPAC(3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESNc1nc(N2CCN(c3ncnc(Nc4ccc(N5CCC[C@@H](O)C5)cc4)n3)CC2)ncc1Cc1ccccc1
InChIInChI=1S/C29H34N10O/c30-26-22(17-21-5-2-1-3-6-21)18-31-28(35-26)37-13-15-38(16-14-37)29-33-20-32-27(36-29)34-23-8-10-24(11-9-23)39-12-4-7-25(40)19-39/h1-3,5-6,8-11,18,20,25,40H,4,7,12-17,19H2,(H2,30,31,35)(H,32,33,34,36)/t25-/m1/s1
InChIKeyZAKULFDDWSWSQI-RUZDIDTESA-N
MW538.66 g/mol
LogP2.87
Rot. Bonds7

About (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol

(3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol (PubChem CID 118031505) has the molecular formula C29H34N10O and a molecular weight of 538.66 g/mol. Its IUPAC name is (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
PubChem CID118031505
Molecular FormulaC29H34N10O
Molecular Weight538.66 g/mol
Exact Mass538.29
IUPAC Name(3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESNc1nc(N2CCN(c3ncnc(Nc4ccc(N5CCC[C@@H](O)C5)cc4)n3)CC2)ncc1Cc1ccccc1
InChIInChI=1S/C29H34N10O/c30-26-22(17-21-5-2-1-3-6-21)18-31-28(35-26)37-13-15-38(16-14-37)29-33-20-32-27(36-29)34-23-8-10-24(11-9-23)39-12-4-7-25(40)19-39/h1-3,5-6,8-11,18,20,25,40H,4,7,12-17,19H2,(H2,30,31,35)(H,32,33,34,36)/t25-/m1/s1
InChIKeyZAKULFDDWSWSQI-RUZDIDTESA-N
XLogP2.87
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
The IUPAC name of (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol (CID 118031505) is (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol is Nc1nc(N2CCN(c3ncnc(Nc4ccc(N5CCC[C@@H](O)C5)cc4)n3)CC2)ncc1Cc1ccccc1.
What is the InChIKey of (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
The InChIKey is ZAKULFDDWSWSQI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34N10O/c30-26-22(17-21-5-2-1-3-6-21)18-31-28(35-26)37-13-15-38(16-14-37)29-33-20-32-27(36-29)34-23-8-10-24(11-9-23)39-12-4-7-25(40)19-39/h1-3,5-6,8-11,18,20,25,40H,4,7,12-17,19H2,(H2,30,31,35)(H,32,33,34,36)/t25-/m1/s1.
What are the key properties of (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
(3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol has a molecular weight of 538.66 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol is sourced from PubChem (CID 118031505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).