7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C23H21F2N5O — CID 46227245

IUPAC7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1cc(F)cc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIInChI=1S/C23H21F2N5O/c24-18-11-16(12-19(25)13-18)15-30-6-5-17-14-26-23(28-22(17)30)27-20-1-3-21(4-2-20)29-7-9-31-10-8-29/h1-6,11-14H,7-10,15H2,(H,26,27,28)
InChIKeyBKXBJRBGRSFVLX-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.34
Rot. Bonds5

About 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 46227245) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID46227245
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1cc(F)cc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIInChI=1S/C23H21F2N5O/c24-18-11-16(12-19(25)13-18)15-30-6-5-17-14-26-23(28-22(17)30)27-20-1-3-21(4-2-20)29-7-9-31-10-8-29/h1-6,11-14H,7-10,15H2,(H,26,27,28)
InChIKeyBKXBJRBGRSFVLX-UHFFFAOYSA-N
XLogP4.34
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 46227245) is 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is Fc1cc(F)cc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1.
What is the InChIKey of 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is BKXBJRBGRSFVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c24-18-11-16(12-19(25)13-18)15-30-6-5-17-14-26-23(28-22(17)30)27-20-1-3-21(4-2-20)29-7-9-31-10-8-29/h1-6,11-14H,7-10,15H2,(H,26,27,28).
What are the key properties of 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 421.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-difluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46227245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).