1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

C23H31N5O2 — CID 138666464

IUPAC1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1Cc2nc(C3CC3)nc(OC)c2C1)=C(C)C
InChIInChI=1S/C23H31N5O2/c1-13(2)18(14(3)19(24-5)27-23(4)9-10-23)22(29)28-11-16-17(12-28)25-20(15-7-8-15)26-21(16)30-6/h15,27H,5,7-12H2,1-4,6H3/b19-14-
InChIKeyNPMKYGVMGLYXGB-RGEXLXHISA-N
MW409.53 g/mol
LogP3.62
Rot. Bonds7

About 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138666464) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
PubChem CID138666464
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1Cc2nc(C3CC3)nc(OC)c2C1)=C(C)C
InChIInChI=1S/C23H31N5O2/c1-13(2)18(14(3)19(24-5)27-23(4)9-10-23)22(29)28-11-16-17(12-28)25-20(15-7-8-15)26-21(16)30-6/h15,27H,5,7-12H2,1-4,6H3/b19-14-
InChIKeyNPMKYGVMGLYXGB-RGEXLXHISA-N
XLogP3.62
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.62
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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Related Compounds

N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
CID 138665983
1-(4-methoxy-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138666175
N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide
CID 138666462
(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
1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138666732
2-(2-Aminoethyl)-4-methoxy-5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one
CID 82395421
2-(Aminomethyl)-4-methoxy-5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one
CID 82401396

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The IUPAC name of 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138666464) is 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.
What is the SMILES notation for 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The canonical SMILES for 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1Cc2nc(C3CC3)nc(OC)c2C1)=C(C)C.
What is the InChIKey of 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The InChIKey is NPMKYGVMGLYXGB-RGEXLXHISA-N. The full InChI is InChI=1S/C23H31N5O2/c1-13(2)18(14(3)19(24-5)27-23(4)9-10-23)22(29)28-11-16-17(12-28)25-20(15-7-8-15)26-21(16)30-6/h15,27H,5,7-12H2,1-4,6H3/b19-14-.
What are the key properties of 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one has a molecular weight of 409.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 138666464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).