4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine

C19H19FN8 — CID 86762626

IUPAC4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nccc(Nc2cc([C@H]3C[C@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIInChI=1S/C19H19FN8/c1-10(13-2-3-14-15(24-13)4-6-21-14)23-19-22-7-5-17(26-19)25-18-9-16(27-28-18)11-8-12(11)20/h2-7,9-12,21H,8H2,1H3,(H3,22,23,25,26,27,28)/t10-,11-,12+/m0/s1
InChIKeyWFVHHGNMKJUPFM-SDDRHHMPSA-N
MW378.42 g/mol
LogP3.82
Rot. Bonds6

About 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine

4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 86762626) has the molecular formula C19H19FN8 and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID86762626
Molecular FormulaC19H19FN8
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nccc(Nc2cc([C@H]3C[C@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIInChI=1S/C19H19FN8/c1-10(13-2-3-14-15(24-13)4-6-21-14)23-19-22-7-5-17(26-19)25-18-9-16(27-28-18)11-8-12(11)20/h2-7,9-12,21H,8H2,1H3,(H3,22,23,25,26,27,28)/t10-,11-,12+/m0/s1
InChIKeyWFVHHGNMKJUPFM-SDDRHHMPSA-N
XLogP3.82
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine (CID 86762626) is 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine is C[C@H](Nc1nccc(Nc2cc([C@H]3C[C@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1.
What is the InChIKey of 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is WFVHHGNMKJUPFM-SDDRHHMPSA-N. The full InChI is InChI=1S/C19H19FN8/c1-10(13-2-3-14-15(24-13)4-6-21-14)23-19-22-7-5-17(26-19)25-18-9-16(27-28-18)11-8-12(11)20/h2-7,9-12,21H,8H2,1H3,(H3,22,23,25,26,27,28)/t10-,11-,12+/m0/s1.
What are the key properties of 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine?
4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 378.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 86762626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).