1-(4-cyclopropyloxy-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

C23H31N5O2 — CID 138666482

IUPAC1-(4-cyclopropyloxy-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
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OC2CC2)C1)=C(C)C
InChIInChI=1S/C23H31N5O2/c1-14(2)19(15(3)20(24-5)27-23(4)9-10-23)22(29)28-11-8-17-18(12-28)25-13-26-21(17)30-16-6-7-16/h13,16,27H,5-12H2,1-4H3/b20-15-
InChIKeyNMAXMMQNTXGBMS-HKWRFOASSA-N
MW409.53 g/mol
LogP3.31
Rot. Bonds7

About 1-(4-cyclopropyloxy-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

1-(4-cyclopropyloxy-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 (PubChem CID 138666482) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(4-cyclopropyloxy-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.

Molecular Properties

Compound Name1-(4-cyclopropyloxy-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
PubChem CID138666482
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-(4-cyclopropyloxy-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
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OC2CC2)C1)=C(C)C
InChIInChI=1S/C23H31N5O2/c1-14(2)19(15(3)20(24-5)27-23(4)9-10-23)22(29)28-11-8-17-18(12-28)25-13-26-21(17)30-16-6-7-16/h13,16,27H,5-12H2,1-4H3/b20-15-
InChIKeyNMAXMMQNTXGBMS-HKWRFOASSA-N
XLogP3.31
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 ≤ 53.31
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 1-(4-cyclopropyloxy-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?
The IUPAC name of 1-(4-cyclopropyloxy-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 138666482) is 1-(4-cyclopropyloxy-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.
What is the SMILES notation for 1-(4-cyclopropyloxy-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?
The canonical SMILES for 1-(4-cyclopropyloxy-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 is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OC2CC2)C1)=C(C)C.
What is the InChIKey of 1-(4-cyclopropyloxy-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?
The InChIKey is NMAXMMQNTXGBMS-HKWRFOASSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-14(2)19(15(3)20(24-5)27-23(4)9-10-23)22(29)28-11-8-17-18(12-28)25-13-26-21(17)30-16-6-7-16/h13,16,27H,5-12H2,1-4H3/b20-15-.
What are the key properties of 1-(4-cyclopropyloxy-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?
1-(4-cyclopropyloxy-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 has a molecular weight of 409.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyloxy-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 is sourced from PubChem (CID 138666482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).