1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol

C25H34N14O3 — CID 45486420

IUPAC1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol
SMILESNc1cccc(Nc2nc(NCCO)nc(NCC(O)CNc3nc(NCCO)nc(Nc4cccc(N)c4)n3)n2)c1
InChIInChI=1S/C25H34N14O3/c26-15-3-1-5-17(11-15)32-24-36-20(28-7-9-40)34-22(38-24)30-13-19(42)14-31-23-35-21(29-8-10-41)37-25(39-23)33-18-6-2-4-16(27)12-18/h1-6,11-12,19,40-42H,7-10,13-14,26-27H2,(H3,28,30,32,34,36,38)(H3,29,31,33,35,37,39)
InChIKeySFNKQWOIFLLPTE-UHFFFAOYSA-N
MW578.64 g/mol
LogP0.40
Rot. Bonds16

About 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol

1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol (PubChem CID 45486420) has the molecular formula C25H34N14O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol
PubChem CID45486420
Molecular FormulaC25H34N14O3
Molecular Weight578.64 g/mol
Exact Mass578.29
IUPAC Name1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol
SMILESNc1cccc(Nc2nc(NCCO)nc(NCC(O)CNc3nc(NCCO)nc(Nc4cccc(N)c4)n3)n2)c1
InChIInChI=1S/C25H34N14O3/c26-15-3-1-5-17(11-15)32-24-36-20(28-7-9-40)34-22(38-24)30-13-19(42)14-31-23-35-21(29-8-10-41)37-25(39-23)33-18-6-2-4-16(27)12-18/h1-6,11-12,19,40-42H,7-10,13-14,26-27H2,(H3,28,30,32,34,36,38)(H3,29,31,33,35,37,39)
InChIKeySFNKQWOIFLLPTE-UHFFFAOYSA-N
XLogP0.40
TPSA262.25 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 50.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol?
The IUPAC name of 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol (CID 45486420) is 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol is Nc1cccc(Nc2nc(NCCO)nc(NCC(O)CNc3nc(NCCO)nc(Nc4cccc(N)c4)n3)n2)c1.
What is the InChIKey of 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol?
The InChIKey is SFNKQWOIFLLPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N14O3/c26-15-3-1-5-17(11-15)32-24-36-20(28-7-9-40)34-22(38-24)30-13-19(42)14-31-23-35-21(29-8-10-41)37-25(39-23)33-18-6-2-4-16(27)12-18/h1-6,11-12,19,40-42H,7-10,13-14,26-27H2,(H3,28,30,32,34,36,38)(H3,29,31,33,35,37,39).
What are the key properties of 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol?
1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol has a molecular weight of 578.64 g/mol, XLogP of 0.40, 16 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 45486420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).