5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H29N9O2 — CID 154678673

IUPAC5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCNC(=O)c1cnn2c(NC)cc(NC(/C=N/C(C=O)CCNC)=C/N)nc12
InChIInChI=1S/C19H29N9O2/c1-4-6-23-19(30)15-11-25-28-17(22-3)8-16(27-18(15)28)26-14(9-20)10-24-13(12-29)5-7-21-2/h8-13,21-22H,4-7,20H2,1-3H3,(H,23,30)(H,26,27)/b14-9+,24-10+
InChIKeyZHSYWQJAIODVKY-ZRRYWOCVSA-N
MW415.50 g/mol
LogP0.37
Rot. Bonds12

About 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 154678673) has the molecular formula C19H29N9O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID154678673
Molecular FormulaC19H29N9O2
Molecular Weight415.50 g/mol
Exact Mass415.24
IUPAC Name5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCNC(=O)c1cnn2c(NC)cc(NC(/C=N/C(C=O)CCNC)=C/N)nc12
InChIInChI=1S/C19H29N9O2/c1-4-6-23-19(30)15-11-25-28-17(22-3)8-16(27-18(15)28)26-14(9-20)10-24-13(12-29)5-7-21-2/h8-13,21-22H,4-7,20H2,1-3H3,(H,23,30)(H,26,27)/b14-9+,24-10+
InChIKeyZHSYWQJAIODVKY-ZRRYWOCVSA-N
XLogP0.37
TPSA150.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 154678673) is 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCNC(=O)c1cnn2c(NC)cc(NC(/C=N/C(C=O)CCNC)=C/N)nc12.
What is the InChIKey of 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZHSYWQJAIODVKY-ZRRYWOCVSA-N. The full InChI is InChI=1S/C19H29N9O2/c1-4-6-23-19(30)15-11-25-28-17(22-3)8-16(27-18(15)28)26-14(9-20)10-24-13(12-29)5-7-21-2/h8-13,21-22H,4-7,20H2,1-3H3,(H,23,30)(H,26,27)/b14-9+,24-10+.
What are the key properties of 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 0.37, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-1-amino-3-[4-(methylamino)-1-oxobutan-2-yl]iminoprop-1-en-2-yl]amino]-7-(methylamino)-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 154678673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).