(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

C18H25FN10O — CID 122518661

IUPAC(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
SMILESCN(N)C(=O)N1CCC[C@]1(N)CNc1nc(C2=CN(N)C3NC=CC=C23)ncc1F
InChIInChI=1S/C18H25FN10O/c1-27(21)17(30)28-7-3-5-18(28,20)10-25-15-13(19)8-24-14(26-15)12-9-29(22)16-11(12)4-2-6-23-16/h2,4,6,8-9,16,23H,3,5,7,10,20-22H2,1H3,(H,24,25,26)/t16?,18-/m1/s1
InChIKeyOWDXZKLPMAMDER-UHUGOGIASA-N
MW416.47 g/mol
LogP-0.40
Rot. Bonds4

About (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

(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 (PubChem CID 122518661) has the molecular formula C18H25FN10O and a molecular weight of 416.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122518661
Molecular FormulaC18H25FN10O
Molecular Weight416.47 g/mol
Exact Mass416.22
IUPAC Name(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
SMILESCN(N)C(=O)N1CCC[C@]1(N)CNc1nc(C2=CN(N)C3NC=CC=C23)ncc1F
InChIInChI=1S/C18H25FN10O/c1-27(21)17(30)28-7-3-5-18(28,20)10-25-15-13(19)8-24-14(26-15)12-9-29(22)16-11(12)4-2-6-23-16/h2,4,6,8-9,16,23H,3,5,7,10,20-22H2,1H3,(H,24,25,26)/t16?,18-/m1/s1
InChIKeyOWDXZKLPMAMDER-UHUGOGIASA-N
XLogP-0.40
TPSA154.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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-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
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
(2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide
CID 122518646
3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine
CID 122518617
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
(2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 122518662
(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
(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide
CID 126687153
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
1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 80843585

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(N)C(=O)N1CCC[C@]1(N)CNc1nc(C2=CN(N)C3NC=CC=C23)ncc1F.
What is the InChIKey of (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?
The InChIKey is OWDXZKLPMAMDER-UHUGOGIASA-N. The full InChI is InChI=1S/C18H25FN10O/c1-27(21)17(30)28-7-3-5-18(28,20)10-25-15-13(19)8-24-14(26-15)12-9-29(22)16-11(12)4-2-6-23-16/h2,4,6,8-9,16,23H,3,5,7,10,20-22H2,1H3,(H,24,25,26)/t16?,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.47 g/mol, XLogP of -0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122518661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).