(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C18H23N7O3 — CID 58196648

IUPAC(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(N[C@@H](C)C2CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C18H23N7O3/c1-10(11-3-4-11)21-17-23-15-13(7-12-8-14(26)22-16(12)27)9-20-25(15)18(24-17)19-5-6-28-2/h7,9-11H,3-6,8H2,1-2H3,(H,22,26,27)(H2,19,21,23,24)/b12-7+/t10-/m0/s1
InChIKeyCDUVQSVVSMHXAT-QVIVLVACSA-N
MW385.43 g/mol
LogP0.82
Rot. Bonds8

About (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196648) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196648
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(N[C@@H](C)C2CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C18H23N7O3/c1-10(11-3-4-11)21-17-23-15-13(7-12-8-14(26)22-16(12)27)9-20-25(15)18(24-17)19-5-6-28-2/h7,9-11H,3-6,8H2,1-2H3,(H,22,26,27)(H2,19,21,23,24)/b12-7+/t10-/m0/s1
InChIKeyCDUVQSVVSMHXAT-QVIVLVACSA-N
XLogP0.82
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196648) is (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COCCNc1nc(N[C@@H](C)C2CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn12.
What is the InChIKey of (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is CDUVQSVVSMHXAT-QVIVLVACSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-10(11-3-4-11)21-17-23-15-13(7-12-8-14(26)22-16(12)27)9-20-25(15)18(24-17)19-5-6-28-2/h7,9-11H,3-6,8H2,1-2H3,(H,22,26,27)(H2,19,21,23,24)/b12-7+/t10-/m0/s1.
What are the key properties of (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 385.43 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).