[3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate

About [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate

[3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 135237988) has the molecular formula C27H27N6O6P and a molecular weight of 562.52 g/mol. Its IUPAC name is [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name	[3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
PubChem CID	135237988
Molecular Formula	C27H27N6O6P
Molecular Weight	562.52 g/mol
Exact Mass	562.17
IUPAC Name	[3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
SMILES	COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COP(=O)(O)O)c1
InChI	InChI=1S/C27H27N6O6P/c1-32(2)8-4-5-26(34)31-21-10-19(11-23(13-21)38-3)20-12-24-25(18-6-7-29-22(9-18)14-28)16-33(27(24)30-15-20)17-39-40(35,36)37/h4-7,9-13,15-16H,8,17H2,1-3H3,(H,31,34)(H2,35,36,37)/b5-4+
InChIKey	PJJKSKYHXDYMDK-SNAWJCMRSA-N
XLogP	3.77
TPSA	162.83 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (CID 135237988) is [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COP(=O)(O)O)c1.

What is the InChIKey of [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is PJJKSKYHXDYMDK-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H27N6O6P/c1-32(2)8-4-5-26(34)31-21-10-19(11-23(13-21)38-3)20-12-24-25(18-6-7-29-22(9-18)14-28)16-33(27(24)30-15-20)17-39-40(35,36)37/h4-7,9-13,15-16H,8,17H2,1-3H3,(H,31,34)(H2,35,36,37)/b5-4+.

What are the key properties of [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

[3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 562.52 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135237988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).