7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine

C24H28ClN9O2S — CID 126562741

IUPAC7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine
SMILESCCc1[nH]c2nc(Sc3cnc4c(NCC5OCCO5)nc(C)nc4c3)nc(N3CCC(N)C3)c2c1Cl
InChIInChI=1S/C24H28ClN9O2S/c1-3-15-19(25)18-21(31-15)32-24(33-23(18)34-5-4-13(26)11-34)37-14-8-16-20(27-9-14)22(30-12(2)29-16)28-10-17-35-6-7-36-17/h8-9,13,17H,3-7,10-11,26H2,1-2H3,(H,28,29,30)(H,31,32,33)
InChIKeyLAYMOAHYTINKAF-UHFFFAOYSA-N
MW542.07 g/mol
LogP3.29
Rot. Bonds7

About 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine

7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine (PubChem CID 126562741) has the molecular formula C24H28ClN9O2S and a molecular weight of 542.07 g/mol. Its IUPAC name is 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine
PubChem CID126562741
Molecular FormulaC24H28ClN9O2S
Molecular Weight542.07 g/mol
Exact Mass541.18
IUPAC Name7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine
SMILESCCc1[nH]c2nc(Sc3cnc4c(NCC5OCCO5)nc(C)nc4c3)nc(N3CCC(N)C3)c2c1Cl
InChIInChI=1S/C24H28ClN9O2S/c1-3-15-19(25)18-21(31-15)32-24(33-23(18)34-5-4-13(26)11-34)37-14-8-16-20(27-9-14)22(30-12(2)29-16)28-10-17-35-6-7-36-17/h8-9,13,17H,3-7,10-11,26H2,1-2H3,(H,28,29,30)(H,31,32,33)
InChIKeyLAYMOAHYTINKAF-UHFFFAOYSA-N
XLogP3.29
TPSA139.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.07
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine (CID 126562741) is 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine is CCc1[nH]c2nc(Sc3cnc4c(NCC5OCCO5)nc(C)nc4c3)nc(N3CCC(N)C3)c2c1Cl.
What is the InChIKey of 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is LAYMOAHYTINKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN9O2S/c1-3-15-19(25)18-21(31-15)32-24(33-23(18)34-5-4-13(26)11-34)37-14-8-16-20(27-9-14)22(30-12(2)29-16)28-10-17-35-6-7-36-17/h8-9,13,17H,3-7,10-11,26H2,1-2H3,(H,28,29,30)(H,31,32,33).
What are the key properties of 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine?
7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 542.07 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-dioxolan-2-ylmethyl)-2-methylpyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 126562741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).