4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

C23H24F2N8O — CID 58733247

IUPAC4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2cc(Nc3cc(F)c(Oc4ccnc5[nH]ccc45)c(F)c3)nc(N)n2)C1
InChIInChI=1S/C23H24F2N8O/c1-32(2)14-5-8-33(12-14)20-11-19(30-23(26)31-20)29-13-9-16(24)21(17(25)10-13)34-18-4-7-28-22-15(18)3-6-27-22/h3-4,6-7,9-11,14H,5,8,12H2,1-2H3,(H,27,28)(H3,26,29,30,31)
InChIKeyKDPKBHYKYNYXJY-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.89
Rot. Bonds6

About 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 58733247) has the molecular formula C23H24F2N8O and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
PubChem CID58733247
Molecular FormulaC23H24F2N8O
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2cc(Nc3cc(F)c(Oc4ccnc5[nH]ccc45)c(F)c3)nc(N)n2)C1
InChIInChI=1S/C23H24F2N8O/c1-32(2)14-5-8-33(12-14)20-11-19(30-23(26)31-20)29-13-9-16(24)21(17(25)10-13)34-18-4-7-28-22-15(18)3-6-27-22/h3-4,6-7,9-11,14H,5,8,12H2,1-2H3,(H,27,28)(H3,26,29,30,31)
InChIKeyKDPKBHYKYNYXJY-UHFFFAOYSA-N
XLogP3.89
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine (CID 58733247) is 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine is CN(C)C1CCN(c2cc(Nc3cc(F)c(Oc4ccnc5[nH]ccc45)c(F)c3)nc(N)n2)C1.
What is the InChIKey of 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is KDPKBHYKYNYXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O/c1-32(2)14-5-8-33(12-14)20-11-19(30-23(26)31-20)29-13-9-16(24)21(17(25)10-13)34-18-4-7-28-22-15(18)3-6-27-22/h3-4,6-7,9-11,14H,5,8,12H2,1-2H3,(H,27,28)(H3,26,29,30,31).
What are the key properties of 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 466.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58733247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).