6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C23H22F3N5O — CID 66581919

IUPAC6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCc1cccc(-c2cc3cn(-c4ccc(C(N)C(F)(F)F)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)20(28)15-6-8-18(9-7-15)31-13-17-12-19(29-21(17)30-22(31)32)16-5-1-3-14(11-16)4-2-10-27/h1,3,5-9,11-13,20H,2,4,10,27-28H2,(H,29,30,32)
InChIKeyQYLILMJBQRPCAX-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.83
Rot. Bonds6

About 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581919) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581919
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCc1cccc(-c2cc3cn(-c4ccc(C(N)C(F)(F)F)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)20(28)15-6-8-18(9-7-15)31-13-17-12-19(29-21(17)30-22(31)32)16-5-1-3-14(11-16)4-2-10-27/h1,3,5-9,11-13,20H,2,4,10,27-28H2,(H,29,30,32)
InChIKeyQYLILMJBQRPCAX-UHFFFAOYSA-N
XLogP3.83
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581919) is 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCc1cccc(-c2cc3cn(-c4ccc(C(N)C(F)(F)F)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is QYLILMJBQRPCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c24-23(25,26)20(28)15-6-8-18(9-7-15)31-13-17-12-19(29-21(17)30-22(31)32)16-5-1-3-14(11-16)4-2-10-27/h1,3,5-9,11-13,20H,2,4,10,27-28H2,(H,29,30,32).
What are the key properties of 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 441.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).