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

C19H18ClFN8 — CID 123509617

IUPAC2-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
SMILESCC(Nc1nccc(Nc2cc(C3CC3F)[nH]n2)n1)c1ccc2[nH]cc(Cl)c2n1
InChIInChI=1S/C19H18ClFN8/c1-9(13-2-3-14-18(25-13)11(20)8-23-14)24-19-22-5-4-16(27-19)26-17-7-15(28-29-17)10-6-12(10)21/h2-5,7-10,12,23H,6H2,1H3,(H3,22,24,26,27,28,29)
InChIKeyCXNIKOFBYMYAAZ-UHFFFAOYSA-N
MW412.86 g/mol
LogP4.47
Rot. Bonds6

About 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

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 (PubChem CID 123509617) has the molecular formula C19H18ClFN8 and a molecular weight of 412.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123509617
Molecular FormulaC19H18ClFN8
Molecular Weight412.86 g/mol
Exact Mass412.13
IUPAC Name2-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
SMILESCC(Nc1nccc(Nc2cc(C3CC3F)[nH]n2)n1)c1ccc2[nH]cc(Cl)c2n1
InChIInChI=1S/C19H18ClFN8/c1-9(13-2-3-14-18(25-13)11(20)8-23-14)24-19-22-5-4-16(27-19)26-17-7-15(28-29-17)10-6-12(10)21/h2-5,7-10,12,23H,6H2,1H3,(H3,22,24,26,27,28,29)
InChIKeyCXNIKOFBYMYAAZ-UHFFFAOYSA-N
XLogP4.47
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-(1H-indol-4-yl)ethyl]pyrimidine-2,4-diamine
CID 71529062
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-6-yl]ethyl]pyrimidine-2,4-diamine
CID 86689878
2-N-[amino(1H-pyrrolo[2,3-c]pyridin-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 123586243
5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 68602988
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-methyl-1H-indol-4-yl)methyl]pyrimidine-2,4-diamine
CID 86694747
2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
CID 161194042
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
cyclopropane;2-N-[1-(1H-indol-5-yl)ethyl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 144535863
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen
CID 169155625
2-N-[4-(2-aminopropan-2-yl)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 71058238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Nc1nccc(Nc2cc(C3CC3F)[nH]n2)n1)c1ccc2[nH]cc(Cl)c2n1.
What is the InChIKey of 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?
The InChIKey is CXNIKOFBYMYAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN8/c1-9(13-2-3-14-18(25-13)11(20)8-23-14)24-19-22-5-4-16(27-19)26-17-7-15(28-29-17)10-6-12(10)21/h2-5,7-10,12,23H,6H2,1H3,(H3,22,24,26,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 412.86 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123509617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).