3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine

C26H31F3N8O — CID 68825081

IUPAC3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine
SMILESNCCCc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C26H31F3N8O/c27-26(28,29)21-4-2-8-31-24(21)36-11-9-35(10-12-36)23-17-22(19-5-6-20(32-18-19)3-1-7-30)33-25(34-23)37-13-15-38-16-14-37/h2,4-6,8,17-18H,1,3,7,9-16,30H2
InChIKeyBVJMRWWKJZTYAG-UHFFFAOYSA-N
MW528.58 g/mol
LogP3.01
Rot. Bonds7

About 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine

3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine (PubChem CID 68825081) has the molecular formula C26H31F3N8O and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine
PubChem CID68825081
Molecular FormulaC26H31F3N8O
Molecular Weight528.58 g/mol
Exact Mass528.26
IUPAC Name3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine
SMILESNCCCc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C26H31F3N8O/c27-26(28,29)21-4-2-8-31-24(21)36-11-9-35(10-12-36)23-17-22(19-5-6-20(32-18-19)3-1-7-30)33-25(34-23)37-13-15-38-16-14-37/h2,4-6,8,17-18H,1,3,7,9-16,30H2
InChIKeyBVJMRWWKJZTYAG-UHFFFAOYSA-N
XLogP3.01
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine?
The IUPAC name of 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine (CID 68825081) is 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine.
What is the SMILES notation for 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine?
The canonical SMILES for 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine is NCCCc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine?
The InChIKey is BVJMRWWKJZTYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O/c27-26(28,29)21-4-2-8-31-24(21)36-11-9-35(10-12-36)23-17-22(19-5-6-20(32-18-19)3-1-7-30)33-25(34-23)37-13-15-38-16-14-37/h2,4-6,8,17-18H,1,3,7,9-16,30H2.
What are the key properties of 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine?
3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine has a molecular weight of 528.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 68825081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).