3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol

C20H19F4N5O2 — CID 19967010

IUPAC3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1
InChIInChI=1S/C20H19F4N5O2/c21-18(22)20(23,24)31-15-4-1-3-14(12-15)28-19-27-9-6-16(29-19)13-5-8-26-17(11-13)25-7-2-10-30/h1,3-6,8-9,11-12,18,30H,2,7,10H2,(H,25,26)(H,27,28,29)
InChIKeyLZJBQFGZJIYHES-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.31
Rot. Bonds10

About 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol

3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol (PubChem CID 19967010) has the molecular formula C20H19F4N5O2 and a molecular weight of 437.40 g/mol. Its IUPAC name is 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
PubChem CID19967010
Molecular FormulaC20H19F4N5O2
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Name3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1
InChIInChI=1S/C20H19F4N5O2/c21-18(22)20(23,24)31-15-4-1-3-14(12-15)28-19-27-9-6-16(29-19)13-5-8-26-17(11-13)25-7-2-10-30/h1,3-6,8-9,11-12,18,30H,2,7,10H2,(H,25,26)(H,27,28,29)
InChIKeyLZJBQFGZJIYHES-UHFFFAOYSA-N
XLogP4.31
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol with MolForge

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Related Compounds

6-[(3-Methoxy-5-trifluoromethylphenylamino)methyl]-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
CID 457342
4-N-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328061
Pyrazine-Pyridine Biheteroaryl 15
CID 5330360
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
5-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 44242593
N~6~-(3,4-Dimethoxyphenyl)-2-(Morpholin-4-Yl)-4,5'-Bipyrimidine-2',6-Diamine
CID 59507470
4-methoxy-N-(4-methyl-3-(3-methylbut-2-enyloxy)phenyl)pyrimidin-2-amine
CID 15956126
2,4-Bis anilino pyrimidine deriv. 14
CID 6538997
2,4-Bisanilinopyrimidine, 30
CID 44224085
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazine-2-carboxamide
CID 165415171
3-Amino-5-(6-(2-(2-methoxyethylamino)-6-(trifluoromethyl)-pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858174
6-[(3-Methoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 511805

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol (CID 19967010) is 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol is OCCCNc1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1.
What is the InChIKey of 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
The InChIKey is LZJBQFGZJIYHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O2/c21-18(22)20(23,24)31-15-4-1-3-14(12-15)28-19-27-9-6-16(29-19)13-5-8-26-17(11-13)25-7-2-10-30/h1,3-6,8-9,11-12,18,30H,2,7,10H2,(H,25,26)(H,27,28,29).
What are the key properties of 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol has a molecular weight of 437.40 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 19967010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).