1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol

C23H28N6O2 — CID 23648011

IUPAC1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol
SMILESCOc1ccccc1Nc1nc(NCC(O)Cc2ccccc2)nc(N2CCCC2)n1
InChIInChI=1S/C23H28N6O2/c1-31-20-12-6-5-11-19(20)25-22-26-21(27-23(28-22)29-13-7-8-14-29)24-16-18(30)15-17-9-3-2-4-10-17/h2-6,9-12,18,30H,7-8,13-16H2,1H3,(H2,24,25,26,27,28)
InChIKeyYLPUAACXXUUVQP-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.24
Rot. Bonds9

About 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol

1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol (PubChem CID 23648011) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol
PubChem CID23648011
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol
SMILESCOc1ccccc1Nc1nc(NCC(O)Cc2ccccc2)nc(N2CCCC2)n1
InChIInChI=1S/C23H28N6O2/c1-31-20-12-6-5-11-19(20)25-22-26-21(27-23(28-22)29-13-7-8-14-29)24-16-18(30)15-17-9-3-2-4-10-17/h2-6,9-12,18,30H,7-8,13-16H2,1H3,(H2,24,25,26,27,28)
InChIKeyYLPUAACXXUUVQP-UHFFFAOYSA-N
XLogP3.24
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol?
The IUPAC name of 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol (CID 23648011) is 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol is COc1ccccc1Nc1nc(NCC(O)Cc2ccccc2)nc(N2CCCC2)n1.
What is the InChIKey of 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol?
The InChIKey is YLPUAACXXUUVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-31-20-12-6-5-11-19(20)25-22-26-21(27-23(28-22)29-13-7-8-14-29)24-16-18(30)15-17-9-3-2-4-10-17/h2-6,9-12,18,30H,7-8,13-16H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol?
1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol has a molecular weight of 420.52 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 23648011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).