5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C22H26F3N9 — CID 168773661

IUPAC5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCN(C)C[C@H]2F)nc2[nH]cc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C22H26F3N9/c1-11-28-16-5-4-14(29-21(16)34(11)10-17(24)25)12-8-27-20-18(12)19(26-2)31-22(32-20)30-15-6-7-33(3)9-13(15)23/h4-5,8,13,15,17H,6-7,9-10H2,1-3H3,(H3,26,27,30,31,32)/t13-,15+/m1/s1
InChIKeyGPPFSDFNFLWCPZ-HIFRSBDPSA-N
MW473.51 g/mol
LogP3.44
Rot. Bonds6

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 168773661) has the molecular formula C22H26F3N9 and a molecular weight of 473.51 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID168773661
Molecular FormulaC22H26F3N9
Molecular Weight473.51 g/mol
Exact Mass473.23
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCN(C)C[C@H]2F)nc2[nH]cc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C22H26F3N9/c1-11-28-16-5-4-14(29-21(16)34(11)10-17(24)25)12-8-27-20-18(12)19(26-2)31-22(32-20)30-15-6-7-33(3)9-13(15)23/h4-5,8,13,15,17H,6-7,9-10H2,1-3H3,(H3,26,27,30,31,32)/t13-,15+/m1/s1
InChIKeyGPPFSDFNFLWCPZ-HIFRSBDPSA-N
XLogP3.44
TPSA99.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 168773661) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(N[C@H]2CCN(C)C[C@H]2F)nc2[nH]cc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is GPPFSDFNFLWCPZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H26F3N9/c1-11-28-16-5-4-14(29-21(16)34(11)10-17(24)25)12-8-27-20-18(12)19(26-2)31-22(32-20)30-15-6-7-33(3)9-13(15)23/h4-5,8,13,15,17H,6-7,9-10H2,1-3H3,(H3,26,27,30,31,32)/t13-,15+/m1/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 473.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 168773661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).