(5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

C19H22ClN7O — CID 89025572

IUPAC(5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCc1c(C)cnc(CN2C[C@@H](Cc3nnco3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C19H22ClN7O/c1-4-13-10(2)6-22-14(11(13)3)8-27-7-12(5-15-26-23-9-28-15)16-17(20)24-19(21)25-18(16)27/h6,9,12H,4-5,7-8H2,1-3H3,(H2,21,24,25)/t12-/m1/s1
InChIKeyIDJIOMMFSQVZTI-GFCCVEGCSA-N
MW399.89 g/mol
LogP3.02
Rot. Bonds5

About (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

(5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 89025572) has the molecular formula C19H22ClN7O and a molecular weight of 399.89 g/mol. Its IUPAC name is (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name(5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID89025572
Molecular FormulaC19H22ClN7O
Molecular Weight399.89 g/mol
Exact Mass399.16
IUPAC Name(5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCc1c(C)cnc(CN2C[C@@H](Cc3nnco3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C19H22ClN7O/c1-4-13-10(2)6-22-14(11(13)3)8-27-7-12(5-15-26-23-9-28-15)16-17(20)24-19(21)25-18(16)27/h6,9,12H,4-5,7-8H2,1-3H3,(H2,21,24,25)/t12-/m1/s1
InChIKeyIDJIOMMFSQVZTI-GFCCVEGCSA-N
XLogP3.02
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (CID 89025572) is (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is CCc1c(C)cnc(CN2C[C@@H](Cc3nnco3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is IDJIOMMFSQVZTI-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22ClN7O/c1-4-13-10(2)6-22-14(11(13)3)8-27-7-12(5-15-26-23-9-28-15)16-17(20)24-19(21)25-18(16)27/h6,9,12H,4-5,7-8H2,1-3H3,(H2,21,24,25)/t12-/m1/s1.
What are the key properties of (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
(5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 399.89 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 89025572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).