3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide

C20H25ClFN7O — CID 121369292

IUPAC3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCCC(Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
InChIInChI=1S/C20H25ClFN7O/c1-2-5-23-20(30)29-6-3-4-13(11-29)27-19-16(22)10-26-18(28-19)15-9-25-17-14(15)7-12(21)8-24-17/h7-10,13,17,24-25H,2-6,11H2,1H3,(H,23,30)(H,26,27,28)
InChIKeyHFTQTOKBUNIQRM-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.49
Rot. Bonds5

About 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide

3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide (PubChem CID 121369292) has the molecular formula C20H25ClFN7O and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide
PubChem CID121369292
Molecular FormulaC20H25ClFN7O
Molecular Weight433.92 g/mol
Exact Mass433.18
IUPAC Name3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCCC(Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
InChIInChI=1S/C20H25ClFN7O/c1-2-5-23-20(30)29-6-3-4-13(11-29)27-19-16(22)10-26-18(28-19)15-9-25-17-14(15)7-12(21)8-24-17/h7-10,13,17,24-25H,2-6,11H2,1H3,(H,23,30)(H,26,27,28)
InChIKeyHFTQTOKBUNIQRM-UHFFFAOYSA-N
XLogP2.49
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide with MolForge

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Related Compounds

[(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
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
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
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-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 126686875
2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,5-difluoropyrimidin-4-amine
CID 122518663
(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
(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
(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
3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine
CID 122518617
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
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 145095603

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide?
The IUPAC name of 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) is 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide?
The canonical SMILES for 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide is CCCNC(=O)N1CCCC(Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1.
What is the InChIKey of 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide?
The InChIKey is HFTQTOKBUNIQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN7O/c1-2-5-23-20(30)29-6-3-4-13(11-29)27-19-16(22)10-26-18(28-19)15-9-25-17-14(15)7-12(21)8-24-17/h7-10,13,17,24-25H,2-6,11H2,1H3,(H,23,30)(H,26,27,28).
What are the key properties of 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide?
3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide is sourced from PubChem (CID 121369292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).