1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

C24H26ClN7OS — CID 71716482

IUPAC1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3ccc4cc5c([n+]([O-])c4c3)CCNC5)nc(N3CCC(N)C3)c2c1Cl
InChIInChI=1S/C24H26ClN7OS/c1-2-17-21(25)20-22(28-17)29-24(30-23(20)31-8-6-15(26)12-31)34-16-4-3-13-9-14-11-27-7-5-18(14)32(33)19(13)10-16/h3-4,9-10,15,27H,2,5-8,11-12,26H2,1H3,(H,28,29,30)
InChIKeyFUZVHVTUWOLURD-UHFFFAOYSA-N
MW496.04 g/mol
LogP3.29
Rot. Bonds4

About 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 71716482) has the molecular formula C24H26ClN7OS and a molecular weight of 496.04 g/mol. Its IUPAC name is 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
PubChem CID71716482
Molecular FormulaC24H26ClN7OS
Molecular Weight496.04 g/mol
Exact Mass495.16
IUPAC Name1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3ccc4cc5c([n+]([O-])c4c3)CCNC5)nc(N3CCC(N)C3)c2c1Cl
InChIInChI=1S/C24H26ClN7OS/c1-2-17-21(25)20-22(28-17)29-24(30-23(20)31-8-6-15(26)12-31)34-16-4-3-13-9-14-11-27-7-5-18(14)32(33)19(13)10-16/h3-4,9-10,15,27H,2,5-8,11-12,26H2,1H3,(H,28,29,30)
InChIKeyFUZVHVTUWOLURD-UHFFFAOYSA-N
XLogP3.29
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine with MolForge

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Related Compounds

(3R)-1-[5-chloro-6-ethyl-2-(1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 89470317
(3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551219
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
(3S)-1-[5-chloro-6-ethyl-2-(1-methylquinoxalin-1-ium-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 161170797
(3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126563676
(3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551101
(3S)-1-[2-[2-(3-aminoazetidin-1-yl)quinoxalin-6-yl]sulfanyl-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126563705
6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylquinoline-4-carboxylic acid
CID 67035076
7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylquinoline-4-carboxylic acid
CID 126551098
7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione
CID 126562721
7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,4-dihydroquinoxaline-2-carbonitrile
CID 126562952
(3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine
CID 159899621

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (CID 71716482) is 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is CCc1[nH]c2nc(Sc3ccc4cc5c([n+]([O-])c4c3)CCNC5)nc(N3CCC(N)C3)c2c1Cl.
What is the InChIKey of 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The InChIKey is FUZVHVTUWOLURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7OS/c1-2-17-21(25)20-22(28-17)29-24(30-23(20)31-8-6-15(26)12-31)34-16-4-3-13-9-14-11-27-7-5-18(14)32(33)19(13)10-16/h3-4,9-10,15,27H,2,5-8,11-12,26H2,1H3,(H,28,29,30).
What are the key properties of 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 496.04 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-ethyl-2-[(5-oxido-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-5-ium-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 71716482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).