(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium

C37H41N12O+ — CID 175621228

IUPAC(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
SMILESCCCC1/C(=[N+](/C(=O)NCc2ccccc2)c2ccc(-c3cnn(C)c3)cn2)C1CCCNc1ncc(C#N)c(N2CCn3cncc3C2)n1
InChIInChI=1S/C37H40N12O/c1-3-8-31-32(11-7-14-40-36-42-20-28(17-38)35(45-36)47-15-16-48-25-39-22-30(48)24-47)34(31)49(37(50)43-18-26-9-5-4-6-10-26)33-13-12-27(19-41-33)29-21-44-46(2)23-29/h4-6,9-10,12-13,19-23,25,31-32H,3,7-8,11,14-16,18,24H2,1-2H3,(H-,40,42,43,45,50)/p+1/b49-34-
InChIKeyJOSLHFYBTBSCHY-UGZLRZPTSA-O
MW669.82 g/mol
LogP5.29
Rot. Bonds12

About (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium

(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (PubChem CID 175621228) has the molecular formula C37H41N12O+ and a molecular weight of 669.82 g/mol. Its IUPAC name is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium.

Molecular Properties

Compound Name(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
PubChem CID175621228
Molecular FormulaC37H41N12O+
Molecular Weight669.82 g/mol
Exact Mass669.35
IUPAC Name(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
SMILESCCCC1/C(=[N+](/C(=O)NCc2ccccc2)c2ccc(-c3cnn(C)c3)cn2)C1CCCNc1ncc(C#N)c(N2CCn3cncc3C2)n1
InChIInChI=1S/C37H40N12O/c1-3-8-31-32(11-7-14-40-36-42-20-28(17-38)35(45-36)47-15-16-48-25-39-22-30(48)24-47)34(31)49(37(50)43-18-26-9-5-4-6-10-26)33-13-12-27(19-41-33)29-21-44-46(2)23-29/h4-6,9-10,12-13,19-23,25,31-32H,3,7-8,11,14-16,18,24H2,1-2H3,(H-,40,42,43,45,50)/p+1/b49-34-
InChIKeyJOSLHFYBTBSCHY-UGZLRZPTSA-O
XLogP5.29
TPSA145.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?
The IUPAC name of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (CID 175621228) is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium.
What is the SMILES notation for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?
The canonical SMILES for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is CCCC1/C(=[N+](/C(=O)NCc2ccccc2)c2ccc(-c3cnn(C)c3)cn2)C1CCCNc1ncc(C#N)c(N2CCn3cncc3C2)n1.
What is the InChIKey of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?
The InChIKey is JOSLHFYBTBSCHY-UGZLRZPTSA-O. The full InChI is InChI=1S/C37H40N12O/c1-3-8-31-32(11-7-14-40-36-42-20-28(17-38)35(45-36)47-15-16-48-25-39-22-30(48)24-47)34(31)49(37(50)43-18-26-9-5-4-6-10-26)33-13-12-27(19-41-33)29-21-44-46(2)23-29/h4-6,9-10,12-13,19-23,25,31-32H,3,7-8,11,14-16,18,24H2,1-2H3,(H-,40,42,43,45,50)/p+1/b49-34-.
What are the key properties of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?
(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium has a molecular weight of 669.82 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 175621228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).