1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine

C20H19ClN8OS — CID 89460737

IUPAC1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc(Oc4cccnc4)nc3)nc(N3CC(N)C3)c2c1Cl
InChIInChI=1S/C20H19ClN8OS/c1-2-14-16(21)15-17(26-14)27-20(28-18(15)29-9-11(22)10-29)31-13-7-24-19(25-8-13)30-12-4-3-5-23-6-12/h3-8,11H,2,9-10,22H2,1H3,(H,26,27,28)
InChIKeyNIZVQGNMNIFRPZ-UHFFFAOYSA-N
MW454.95 g/mol
LogP3.45
Rot. Bonds6

About 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine

1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine (PubChem CID 89460737) has the molecular formula C20H19ClN8OS and a molecular weight of 454.95 g/mol. Its IUPAC name is 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine.

Molecular Properties

Compound Name1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine
PubChem CID89460737
Molecular FormulaC20H19ClN8OS
Molecular Weight454.95 g/mol
Exact Mass454.11
IUPAC Name1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc(Oc4cccnc4)nc3)nc(N3CC(N)C3)c2c1Cl
InChIInChI=1S/C20H19ClN8OS/c1-2-14-16(21)15-17(26-14)27-20(28-18(15)29-9-11(22)10-29)31-13-7-24-19(25-8-13)30-12-4-3-5-23-6-12/h3-8,11H,2,9-10,22H2,1H3,(H,26,27,28)
InChIKeyNIZVQGNMNIFRPZ-UHFFFAOYSA-N
XLogP3.45
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine with MolForge

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Related Compounds

US10966980, Example 224
CID 118868803
6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89460514
7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
CID 89470121
1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 161133742
5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 162306221
1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid
CID 162320811
4-chloro-N-[(5-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-amine
CID 57619263
5-chloro-3-[(5-methoxy-2-pyridinyl)sulfanyl]-1H-pyrrolo[2,3-b]pyridine
CID 58086419
5-chloro-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine
CID 67035180
5-chloro-6-ethyl-2-(pyridin-3-ylmethyl)-4-(pyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine
CID 68105897
5-chloro-6-ethyl-4-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine
CID 68385944
1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone
CID 68387340

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine?
The IUPAC name of 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine (CID 89460737) is 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine.
What is the SMILES notation for 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine?
The canonical SMILES for 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine is CCc1[nH]c2nc(Sc3cnc(Oc4cccnc4)nc3)nc(N3CC(N)C3)c2c1Cl.
What is the InChIKey of 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine?
The InChIKey is NIZVQGNMNIFRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8OS/c1-2-14-16(21)15-17(26-14)27-20(28-18(15)29-9-11(22)10-29)31-13-7-24-19(25-8-13)30-12-4-3-5-23-6-12/h3-8,11H,2,9-10,22H2,1H3,(H,26,27,28).
What are the key properties of 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine?
1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine has a molecular weight of 454.95 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine is sourced from PubChem (CID 89460737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).