4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile

C29H35N9O2 — CID 166784731

IUPAC4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1nc(N2CCOCC2)nc(N2CCC3(CN(C(=O)C=CCN(C)C)C3)C2)c1C#N
InChIInChI=1S/C29H35N9O2/c1-20-6-7-23-22(16-31-34-23)25(20)26-21(15-30)27(33-28(32-26)36-11-13-40-14-12-36)37-10-8-29(17-37)18-38(19-29)24(39)5-4-9-35(2)3/h4-7,16H,8-14,17-19H2,1-3H3,(H,31,34)
InChIKeyKSEKDLQSJXKAJK-UHFFFAOYSA-N
MW541.66 g/mol
LogP2.19
Rot. Bonds6

About 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile

4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 166784731) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID166784731
Molecular FormulaC29H35N9O2
Molecular Weight541.66 g/mol
Exact Mass541.29
IUPAC Name4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1nc(N2CCOCC2)nc(N2CCC3(CN(C(=O)C=CCN(C)C)C3)C2)c1C#N
InChIInChI=1S/C29H35N9O2/c1-20-6-7-23-22(16-31-34-23)25(20)26-21(15-30)27(33-28(32-26)36-11-13-40-14-12-36)37-10-8-29(17-37)18-38(19-29)24(39)5-4-9-35(2)3/h4-7,16H,8-14,17-19H2,1-3H3,(H,31,34)
InChIKeyKSEKDLQSJXKAJK-UHFFFAOYSA-N
XLogP2.19
TPSA117.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile (CID 166784731) is 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile is Cc1ccc2[nH]ncc2c1-c1nc(N2CCOCC2)nc(N2CCC3(CN(C(=O)C=CCN(C)C)C3)C2)c1C#N.
What is the InChIKey of 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is KSEKDLQSJXKAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-20-6-7-23-22(16-31-34-23)25(20)26-21(15-30)27(33-28(32-26)36-11-13-40-14-12-36)37-10-8-29(17-37)18-38(19-29)24(39)5-4-9-35(2)3/h4-7,16H,8-14,17-19H2,1-3H3,(H,31,34).
What are the key properties of 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile?
4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 541.66 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 166784731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).