bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol

C68H64N20O3 — CID 158022641

About bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol

bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol (PubChem CID 158022641) has the molecular formula C68H64N20O3 and a molecular weight of 1209.40 g/mol. Its IUPAC name is bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol.

Molecular Properties

• Compound Name: bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol
• PubChem CID: 158022641
• Molecular Formula: C68H64N20O3
• Molecular Weight: 1209.40 g/mol
• Exact Mass: 1208.55
• IUPAC Name: bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)c1ccccn1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)n1cccn1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)n1cccn1
• InChI: InChI=1S/C24H22N6O.2C22H21N7O/c1-16-7-9-17(10-8-16)21-20(14-19(26-2)18-6-3-4-11-27-18)30(12-5-13-31)24-22(21)23(25)28-15-29-24;2*1-15-5-7-16(8-6-15)19-17(13-18(24-2)29-11-3-9-27-29)28(10-4-12-30)22-20(19)21(23)25-14-26-22/h3-4,6-11,14-15,31H,5,12-13H2,1H3,(H2,25,28,29);2*3,5-9,11,13-14,30H,4,10,12H2,1H3,(H2,23,25,26)/b19-14-;2*18-13+
• InChIKey: FGFUOFIGIGKZSY-MVEDFXPXSA-N
• XLogP: 11.07
• TPSA: 292.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1209.40
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol?

The IUPAC name of bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol (CID 158022641) is bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol.

What is the SMILES notation for bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol?

The canonical SMILES for bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)c1ccccn1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)n1cccn1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)n1cccn1.

What is the InChIKey of bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol?

The InChIKey is FGFUOFIGIGKZSY-MVEDFXPXSA-N. The full InChI is InChI=1S/C24H22N6O.2C22H21N7O/c1-16-7-9-17(10-8-16)21-20(14-19(26-2)18-6-3-4-11-27-18)30(12-5-13-31)24-22(21)23(25)28-15-29-24;2*1-15-5-7-16(8-6-15)19-17(13-18(24-2)29-11-3-9-27-29)28(10-4-12-30)22-20(19)21(23)25-14-26-22/h3-4,6-11,14-15,31H,5,12-13H2,1H3,(H2,25,28,29);2*3,5-9,11,13-14,30H,4,10,12H2,1H3,(H2,23,25,26)/b19-14-;2*18-13+.

What are the key properties of bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol?

bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol has a molecular weight of 1209.40 g/mol, XLogP of 11.07, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[4-amino-6-[(E)-2-isocyano-2-pyrazol-1-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol);3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol is sourced from PubChem (CID 158022641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).