6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine

C20H23FN8 — CID 160710913

IUPAC6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine
SMILESCNC1([C@@H](C)c2ccc3[nH]ccc3n2)N=CC=C(Nc2cc([C@@H]3C[C@@H]3F)[nH]n2)N1
InChIInChI=1S/C20H23FN8/c1-11(14-3-4-15-16(25-14)5-7-23-15)20(22-2)24-8-6-18(27-20)26-19-10-17(28-29-19)12-9-13(12)21/h3-8,10-13,22-23,27H,9H2,1-2H3,(H2,26,28,29)/t11-,12+,13-,20?/m0/s1
InChIKeyAIXHBJNYCVDKBM-OKJOADIBSA-N
MW394.46 g/mol
LogP2.72
Rot. Bonds6

About 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine

6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine (PubChem CID 160710913) has the molecular formula C20H23FN8 and a molecular weight of 394.46 g/mol. Its IUPAC name is 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine.

Molecular Properties

Compound Name6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine
PubChem CID160710913
Molecular FormulaC20H23FN8
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine
SMILESCNC1([C@@H](C)c2ccc3[nH]ccc3n2)N=CC=C(Nc2cc([C@@H]3C[C@@H]3F)[nH]n2)N1
InChIInChI=1S/C20H23FN8/c1-11(14-3-4-15-16(25-14)5-7-23-15)20(22-2)24-8-6-18(27-20)26-19-10-17(28-29-19)12-9-13(12)21/h3-8,10-13,22-23,27H,9H2,1-2H3,(H2,26,28,29)/t11-,12+,13-,20?/m0/s1
InChIKeyAIXHBJNYCVDKBM-OKJOADIBSA-N
XLogP2.72
TPSA105.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine with MolForge

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Related Compounds

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
CID 123182853
2-N-[1-(3-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-4-N-[5-(2-fluorocyclopropyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
CID 123509617
(2S)-2-(1H-pyrrolo[3,2-b]pyridin-5-yl)propan-1-amine
CID 130927222
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine
CID 123994546
(1R)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)propan-1-amine
CID 126969515
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
CID 78132840
2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
CID 71528886
2-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[1-(1H-indol-5-yl)ethylamino]pyrimidin-4-yl]propan-2-ol
CID 71272621
2-amino-2-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethanol
CID 76847412
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-5-[1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 71272228
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-(1H-indol-4-yl)ethyl]pyrimidine-2,4-diamine
CID 71529062
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-difluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 137351326

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine?
The IUPAC name of 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine (CID 160710913) is 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine.
What is the SMILES notation for 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine?
The canonical SMILES for 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine is CNC1([C@@H](C)c2ccc3[nH]ccc3n2)N=CC=C(Nc2cc([C@@H]3C[C@@H]3F)[nH]n2)N1.
What is the InChIKey of 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine?
The InChIKey is AIXHBJNYCVDKBM-OKJOADIBSA-N. The full InChI is InChI=1S/C20H23FN8/c1-11(14-3-4-15-16(25-14)5-7-23-15)20(22-2)24-8-6-18(27-20)26-19-10-17(28-29-19)12-9-13(12)21/h3-8,10-13,22-23,27H,9H2,1-2H3,(H2,26,28,29)/t11-,12+,13-,20?/m0/s1.
What are the key properties of 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine?
6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine has a molecular weight of 394.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-[(1S,2S)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-methyl-2-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-1H-pyrimidine-2,6-diamine is sourced from PubChem (CID 160710913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).