6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C22H21F2N5O2 — CID 66581892

IUPAC6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(-n2cc3cc(-c4cccc(OCC(F)(F)CN)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H21F2N5O2/c23-22(24,12-26)13-31-18-3-1-2-15(8-18)19-9-16-11-29(21(30)28-20(16)27-19)17-6-4-14(10-25)5-7-17/h1-9,11H,10,12-13,25-26H2,(H,27,28,30)
InChIKeyKXOKDFAQWLVLJJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.81
Rot. Bonds7

About 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581892) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581892
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(-n2cc3cc(-c4cccc(OCC(F)(F)CN)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H21F2N5O2/c23-22(24,12-26)13-31-18-3-1-2-15(8-18)19-9-16-11-29(21(30)28-20(16)27-19)17-6-4-14(10-25)5-7-17/h1-9,11H,10,12-13,25-26H2,(H,27,28,30)
InChIKeyKXOKDFAQWLVLJJ-UHFFFAOYSA-N
XLogP2.81
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581892) is 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCc1ccc(-n2cc3cc(-c4cccc(OCC(F)(F)CN)c4)[nH]c3nc2=O)cc1.
What is the InChIKey of 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is KXOKDFAQWLVLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c23-22(24,12-26)13-31-18-3-1-2-15(8-18)19-9-16-11-29(21(30)28-20(16)27-19)17-6-4-14(10-25)5-7-17/h1-9,11H,10,12-13,25-26H2,(H,27,28,30).
What are the key properties of 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 425.44 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-amino-2,2-difluoropropoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).