20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one

C28H27N7O — CID 56950183

IUPAC20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one
SMILESCC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIInChI=1S/C28H27N7O/c1-15(2)14-35-22-7-5-16(33-28-29-9-4-10-30-28)11-18(22)24-20-12-31-27(36)25(20)23-17(26(24)35)6-8-21-19(23)13-32-34(21)3/h4-5,7,9-11,13,15H,6,8,12,14H2,1-3H3,(H,31,36)(H,29,30,33)
InChIKeyDRYNJZPKJNJTOC-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.73
Rot. Bonds4

About 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one

20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one (PubChem CID 56950183) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one.

Molecular Properties

Compound Name20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one
PubChem CID56950183
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one
SMILESCC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIInChI=1S/C28H27N7O/c1-15(2)14-35-22-7-5-16(33-28-29-9-4-10-30-28)11-18(22)24-20-12-31-27(36)25(20)23-17(26(24)35)6-8-21-19(23)13-32-34(21)3/h4-5,7,9-11,13,15H,6,8,12,14H2,1-3H3,(H,31,36)(H,29,30,33)
InChIKeyDRYNJZPKJNJTOC-UHFFFAOYSA-N
XLogP4.73
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one?
The IUPAC name of 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one (CID 56950183) is 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one.
What is the SMILES notation for 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one?
The canonical SMILES for 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one is CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3.
What is the InChIKey of 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one?
The InChIKey is DRYNJZPKJNJTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-15(2)14-35-22-7-5-16(33-28-29-9-4-10-30-28)11-18(22)24-20-12-31-27(36)25(20)23-17(26(24)35)6-8-21-19(23)13-32-34(21)3/h4-5,7,9-11,13,15H,6,8,12,14H2,1-3H3,(H,31,36)(H,29,30,33).
What are the key properties of 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one?
20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one has a molecular weight of 477.57 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one is sourced from PubChem (CID 56950183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).