3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C23H22F3N5O2 — CID 66581937

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(-c4ccccc4OC(F)(F)F)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H22F3N5O2/c24-23(25,26)33-20-5-2-1-4-18(20)19-12-16-14-31(22(32)30-21(16)29-19)17-8-6-15(7-9-17)13-28-11-3-10-27/h1-2,4-9,12,14,28H,3,10-11,13,27H2,(H,29,30,32)
InChIKeyIRUVDDKWTXNVPN-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.72
Rot. Bonds8

About 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581937) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581937
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(-c4ccccc4OC(F)(F)F)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H22F3N5O2/c24-23(25,26)33-20-5-2-1-4-18(20)19-12-16-14-31(22(32)30-21(16)29-19)17-8-6-15(7-9-17)13-28-11-3-10-27/h1-2,4-9,12,14,28H,3,10-11,13,27H2,(H,29,30,32)
InChIKeyIRUVDDKWTXNVPN-UHFFFAOYSA-N
XLogP3.72
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581937) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(-n2cc3cc(-c4ccccc4OC(F)(F)F)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is IRUVDDKWTXNVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c24-23(25,26)33-20-5-2-1-4-18(20)19-12-16-14-31(22(32)30-21(16)29-19)17-8-6-15(7-9-17)13-28-11-3-10-27/h1-2,4-9,12,14,28H,3,10-11,13,27H2,(H,29,30,32).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 457.46 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).