2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile

C33H49N5 — CID 139558913

IUPAC2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile
SMILESC=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ncc(C#N)cn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H49N5/c1-21(2)23-10-13-33(35)15-14-31(6)24(27(23)33)8-9-26-30(5)16-17-38(28-36-19-22(18-34)20-37-28)29(3,4)25(30)11-12-32(26,31)7/h19-20,23-27H,1,8-17,35H2,2-7H3/t23-,24+,25-,26+,27+,30-,31+,32+,33-/m0/s1
InChIKeyUREDCMAWPNIVNL-RUGINJLXSA-N
MW515.79 g/mol
LogP6.89
Rot. Bonds2

About 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile

2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile (PubChem CID 139558913) has the molecular formula C33H49N5 and a molecular weight of 515.79 g/mol. Its IUPAC name is 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile
PubChem CID139558913
Molecular FormulaC33H49N5
Molecular Weight515.79 g/mol
Exact Mass515.40
IUPAC Name2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile
SMILESC=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ncc(C#N)cn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H49N5/c1-21(2)23-10-13-33(35)15-14-31(6)24(27(23)33)8-9-26-30(5)16-17-38(28-36-19-22(18-34)20-37-28)29(3,4)25(30)11-12-32(26,31)7/h19-20,23-27H,1,8-17,35H2,2-7H3/t23-,24+,25-,26+,27+,30-,31+,32+,33-/m0/s1
InChIKeyUREDCMAWPNIVNL-RUGINJLXSA-N
XLogP6.89
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.79
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile (CID 139558913) is 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile is C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ncc(C#N)cn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile?
The InChIKey is UREDCMAWPNIVNL-RUGINJLXSA-N. The full InChI is InChI=1S/C33H49N5/c1-21(2)23-10-13-33(35)15-14-31(6)24(27(23)33)8-9-26-30(5)16-17-38(28-36-19-22(18-34)20-37-28)29(3,4)25(30)11-12-32(26,31)7/h19-20,23-27H,1,8-17,35H2,2-7H3/t23-,24+,25-,26+,27+,30-,31+,32+,33-/m0/s1.
What are the key properties of 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile?
2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile has a molecular weight of 515.79 g/mol, XLogP of 6.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-amino-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 139558913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).