1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol

C24H25F3N4O — CID 143320791

IUPAC1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(O)Cc1ccccc1Nc1cc(-c2ccc(C(F)(F)F)cc2NCC2CC2)ncn1
InChIInChI=1S/C24H25F3N4O/c1-15(32)10-17-4-2-3-5-20(17)31-23-12-22(29-14-30-23)19-9-8-18(24(25,26)27)11-21(19)28-13-16-6-7-16/h2-5,8-9,11-12,14-16,28,32H,6-7,10,13H2,1H3,(H,29,30,31)
InChIKeyKRDBQWXMFYLCKA-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.65
Rot. Bonds8

About 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol

1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 143320791) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol
PubChem CID143320791
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(O)Cc1ccccc1Nc1cc(-c2ccc(C(F)(F)F)cc2NCC2CC2)ncn1
InChIInChI=1S/C24H25F3N4O/c1-15(32)10-17-4-2-3-5-20(17)31-23-12-22(29-14-30-23)19-9-8-18(24(25,26)27)11-21(19)28-13-16-6-7-16/h2-5,8-9,11-12,14-16,28,32H,6-7,10,13H2,1H3,(H,29,30,31)
InChIKeyKRDBQWXMFYLCKA-UHFFFAOYSA-N
XLogP5.65
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol (CID 143320791) is 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol is CC(O)Cc1ccccc1Nc1cc(-c2ccc(C(F)(F)F)cc2NCC2CC2)ncn1.
What is the InChIKey of 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol?
The InChIKey is KRDBQWXMFYLCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-15(32)10-17-4-2-3-5-20(17)31-23-12-22(29-14-30-23)19-9-8-18(24(25,26)27)11-21(19)28-13-16-6-7-16/h2-5,8-9,11-12,14-16,28,32H,6-7,10,13H2,1H3,(H,29,30,31).
What are the key properties of 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol?
1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol has a molecular weight of 442.49 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 143320791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).