3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid

C19H19F4N5O4 — CID 68767098

IUPAC3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(F)cccc3OCCCO)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18FN5O2.C2HF3O2/c1-20-15-10-6-7-12(21-16(10)23-17(19)22-15)14-11(18)4-2-5-13(14)25-9-3-8-24;3-2(4,5)1(6)7/h2,4-7,24H,3,8-9H2,1H3,(H3,19,20,21,22,23);(H,6,7)
InChIKeyMDCWWAIUBCOWJV-UHFFFAOYSA-N
MW457.38 g/mol
LogP2.85
Rot. Bonds6

About 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid

3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 68767098) has the molecular formula C19H19F4N5O4 and a molecular weight of 457.38 g/mol. Its IUPAC name is 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID68767098
Molecular FormulaC19H19F4N5O4
Molecular Weight457.38 g/mol
Exact Mass457.14
IUPAC Name3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(F)cccc3OCCCO)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18FN5O2.C2HF3O2/c1-20-15-10-6-7-12(21-16(10)23-17(19)22-15)14-11(18)4-2-5-13(14)25-9-3-8-24;3-2(4,5)1(6)7/h2,4-7,24H,3,8-9H2,1H3,(H3,19,20,21,22,23);(H,6,7)
InChIKeyMDCWWAIUBCOWJV-UHFFFAOYSA-N
XLogP2.85
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid (CID 68767098) is 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2nc(-c3c(F)cccc3OCCCO)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is MDCWWAIUBCOWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2.C2HF3O2/c1-20-15-10-6-7-12(21-16(10)23-17(19)22-15)14-11(18)4-2-5-13(14)25-9-3-8-24;3-2(4,5)1(6)7/h2,4-7,24H,3,8-9H2,1H3,(H3,19,20,21,22,23);(H,6,7).
What are the key properties of 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid?
3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 457.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68767098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).