(3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one

C24H33N5O2 — CID 138666466

IUPAC(3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)N1Cc2nc(C3CC3)nc(OC)c2C1)=C(C)C
InChIInChI=1S/C24H33N5O2/c1-7-16(21(25-5)28-24(4)10-11-24)19(14(2)3)23(30)29-12-17-18(13-29)26-20(15-8-9-15)27-22(17)31-6/h15,28H,5,7-13H2,1-4,6H3/b21-16-
InChIKeyAWGJEAAVTXQDBN-PGMHBOJBSA-N
MW423.56 g/mol
LogP4.01
Rot. Bonds8

About (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one

(3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one (PubChem CID 138666466) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one.

Molecular Properties

Compound Name(3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
PubChem CID138666466
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)N1Cc2nc(C3CC3)nc(OC)c2C1)=C(C)C
InChIInChI=1S/C24H33N5O2/c1-7-16(21(25-5)28-24(4)10-11-24)19(14(2)3)23(30)29-12-17-18(13-29)26-20(15-8-9-15)27-22(17)31-6/h15,28H,5,7-13H2,1-4,6H3/b21-16-
InChIKeyAWGJEAAVTXQDBN-PGMHBOJBSA-N
XLogP4.01
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one?
The IUPAC name of (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one (CID 138666466) is (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one.
What is the SMILES notation for (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one?
The canonical SMILES for (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one is C=N/C(NC1(C)CC1)=C(\CC)C(C(=O)N1Cc2nc(C3CC3)nc(OC)c2C1)=C(C)C.
What is the InChIKey of (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one?
The InChIKey is AWGJEAAVTXQDBN-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-7-16(21(25-5)28-24(4)10-11-24)19(14(2)3)23(30)29-12-17-18(13-29)26-20(15-8-9-15)27-22(17)31-6/h15,28H,5,7-13H2,1-4,6H3/b21-16-.
What are the key properties of (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one?
(3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one has a molecular weight of 423.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one is sourced from PubChem (CID 138666466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).