1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine

C17H21ClFN7 — CID 122518837

IUPAC1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine
SMILESNN1C=C(c2ncc(F)c(NC3(N)CCCCC3)n2)C2=CC(Cl)=CNC21
InChIInChI=1S/C17H21ClFN7/c18-10-6-11-12(9-26(21)16(11)23-7-10)14-22-8-13(19)15(24-14)25-17(20)4-2-1-3-5-17/h6-9,16,23H,1-5,20-21H2,(H,22,24,25)
InChIKeyULMLANPYWZWKGX-UHFFFAOYSA-N
MW377.86 g/mol
LogP2.11
Rot. Bonds3

About 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine

1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine (PubChem CID 122518837) has the molecular formula C17H21ClFN7 and a molecular weight of 377.86 g/mol. Its IUPAC name is 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine
PubChem CID122518837
Molecular FormulaC17H21ClFN7
Molecular Weight377.86 g/mol
Exact Mass377.15
IUPAC Name1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine
SMILESNN1C=C(c2ncc(F)c(NC3(N)CCCCC3)n2)C2=CC(Cl)=CNC21
InChIInChI=1S/C17H21ClFN7/c18-10-6-11-12(9-26(21)16(11)23-7-10)14-22-8-13(19)15(24-14)25-17(20)4-2-1-3-5-17/h6-9,16,23H,1-5,20-21H2,(H,22,24,25)
InChIKeyULMLANPYWZWKGX-UHFFFAOYSA-N
XLogP2.11
TPSA105.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine with MolForge

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Related Compounds

cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
CID 126687224
3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine
CID 122518617
(3S)-3-amino-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 122518746
2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,5-difluoropyrimidin-4-amine
CID 122518663
(2R)-2-amino-2-[[[2-(1-amino-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpyrrolidine-1-carbohydrazide
CID 122518661
2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine
CID 126687284
(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide
CID 122518641
1-[(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]pentan-1-one
CID 122518798
2-[[(1R,3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]acetamide
CID 126687144
3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide
CID 121369292
[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 126686990
5-fluoro-4-N-(1-methylcyclohexyl)pyrimidine-2,4-diamine
CID 80819842

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine?
The IUPAC name of 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine (CID 122518837) is 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine.
What is the SMILES notation for 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine?
The canonical SMILES for 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine is NN1C=C(c2ncc(F)c(NC3(N)CCCCC3)n2)C2=CC(Cl)=CNC21.
What is the InChIKey of 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine?
The InChIKey is ULMLANPYWZWKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN7/c18-10-6-11-12(9-26(21)16(11)23-7-10)14-22-8-13(19)15(24-14)25-17(20)4-2-1-3-5-17/h6-9,16,23H,1-5,20-21H2,(H,22,24,25).
What are the key properties of 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine?
1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine has a molecular weight of 377.86 g/mol, XLogP of 2.11, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,1-diamine is sourced from PubChem (CID 122518837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).