6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine

C17H12ClF2N7 — CID 59305001

IUPAC6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2cc(F)c(Nc3ccnc4[nH]ccc34)c(F)c2)n1
InChIInChI=1S/C17H12ClF2N7/c18-13-7-14(27-17(21)26-13)24-8-5-10(19)15(11(20)6-8)25-12-2-4-23-16-9(12)1-3-22-16/h1-7H,(H2,22,23,25)(H3,21,24,26,27)
InChIKeyDVBBXFBGMNISQF-UHFFFAOYSA-N
MW387.78 g/mol
LogP4.35
Rot. Bonds4

About 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine

6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 59305001) has the molecular formula C17H12ClF2N7 and a molecular weight of 387.78 g/mol. Its IUPAC name is 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine
PubChem CID59305001
Molecular FormulaC17H12ClF2N7
Molecular Weight387.78 g/mol
Exact Mass387.08
IUPAC Name6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2cc(F)c(Nc3ccnc4[nH]ccc34)c(F)c2)n1
InChIInChI=1S/C17H12ClF2N7/c18-13-7-14(27-17(21)26-13)24-8-5-10(19)15(11(20)6-8)25-12-2-4-23-16-9(12)1-3-22-16/h1-7H,(H2,22,23,25)(H3,21,24,26,27)
InChIKeyDVBBXFBGMNISQF-UHFFFAOYSA-N
XLogP4.35
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine (CID 59305001) is 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine is Nc1nc(Cl)cc(Nc2cc(F)c(Nc3ccnc4[nH]ccc34)c(F)c2)n1.
What is the InChIKey of 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is DVBBXFBGMNISQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N7/c18-13-7-14(27-17(21)26-13)24-8-5-10(19)15(11(20)6-8)25-12-2-4-23-16-9(12)1-3-22-16/h1-7H,(H2,22,23,25)(H3,21,24,26,27).
What are the key properties of 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 387.78 g/mol, XLogP of 4.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59305001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).