6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride

C14H18Cl3FN6S — CID 175574684

IUPAC6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCC(N)Cc1c(F)c2c(NCc3cncs3)nc(Cl)nc2n1C.Cl.Cl
InChIInChI=1S/C14H16ClFN6S.2ClH/c1-7(17)3-9-11(16)10-12(19-5-8-4-18-6-23-8)20-14(15)21-13(10)22(9)2;;/h4,6-7H,3,5,17H2,1-2H3,(H,19,20,21);2*1H
InChIKeyWQQIXIIONGUTMM-UHFFFAOYSA-N
MW427.76 g/mol
LogP3.56
Rot. Bonds5

About 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride

6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 175574684) has the molecular formula C14H18Cl3FN6S and a molecular weight of 427.76 g/mol. Its IUPAC name is 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
PubChem CID175574684
Molecular FormulaC14H18Cl3FN6S
Molecular Weight427.76 g/mol
Exact Mass426.04
IUPAC Name6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCC(N)Cc1c(F)c2c(NCc3cncs3)nc(Cl)nc2n1C.Cl.Cl
InChIInChI=1S/C14H16ClFN6S.2ClH/c1-7(17)3-9-11(16)10-12(19-5-8-4-18-6-23-8)20-14(15)21-13(10)22(9)2;;/h4,6-7H,3,5,17H2,1-2H3,(H,19,20,21);2*1H
InChIKeyWQQIXIIONGUTMM-UHFFFAOYSA-N
XLogP3.56
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride (CID 175574684) is 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride is CC(N)Cc1c(F)c2c(NCc3cncs3)nc(Cl)nc2n1C.Cl.Cl.
What is the InChIKey of 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is WQQIXIIONGUTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN6S.2ClH/c1-7(17)3-9-11(16)10-12(19-5-8-4-18-6-23-8)20-14(15)21-13(10)22(9)2;;/h4,6-7H,3,5,17H2,1-2H3,(H,19,20,21);2*1H.
What are the key properties of 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 427.76 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropyl)-2-chloro-5-fluoro-7-methyl-N-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 175574684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).