4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

C33H42N10O — CID 146330656

IUPAC4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc(N4CCC(N5CCN(C)CC5)CC4)nc(-c4c(C)ccc5cnn(C)c45)c3C#N)C2)C1
InChIInChI=1S/C33H42N10O/c1-5-27(44)43-21-33(22-43)10-13-42(20-33)31-26(18-34)29(28-23(2)6-7-24-19-35-39(4)30(24)28)36-32(37-31)41-11-8-25(9-12-41)40-16-14-38(3)15-17-40/h5-7,19,25H,1,8-17,20-22H2,2-4H3
InChIKeyHAWMFSTWXGKFJE-UHFFFAOYSA-N
MW594.77 g/mol
LogP2.65
Rot. Bonds5

About 4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (PubChem CID 146330656) has the molecular formula C33H42N10O and a molecular weight of 594.77 g/mol. Its IUPAC name is 4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
PubChem CID146330656
Molecular FormulaC33H42N10O
Molecular Weight594.77 g/mol
Exact Mass594.35
IUPAC Name4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc(N4CCC(N5CCN(C)CC5)CC4)nc(-c4c(C)ccc5cnn(C)c45)c3C#N)C2)C1
InChIInChI=1S/C33H42N10O/c1-5-27(44)43-21-33(22-43)10-13-42(20-33)31-26(18-34)29(28-23(2)6-7-24-19-35-39(4)30(24)28)36-32(37-31)41-11-8-25(9-12-41)40-16-14-38(3)15-17-40/h5-7,19,25H,1,8-17,20-22H2,2-4H3
InChIKeyHAWMFSTWXGKFJE-UHFFFAOYSA-N
XLogP2.65
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.77
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (CID 146330656) is 4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc(N4CCC(N5CCN(C)CC5)CC4)nc(-c4c(C)ccc5cnn(C)c45)c3C#N)C2)C1.
What is the InChIKey of 4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?
The InChIKey is HAWMFSTWXGKFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N10O/c1-5-27(44)43-21-33(22-43)10-13-42(20-33)31-26(18-34)29(28-23(2)6-7-24-19-35-39(4)30(24)28)36-32(37-31)41-11-8-25(9-12-41)40-16-14-38(3)15-17-40/h5-7,19,25H,1,8-17,20-22H2,2-4H3.
What are the key properties of 4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?
4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile has a molecular weight of 594.77 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 146330656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).