2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide

C26H30N8O2 — CID 129222398

IUPAC2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide
SMILESCCCN(C)c1cc(C)c(Nc2ncc(C(=O)NC)c(-c3nn4c5c(cccc35)OCC4)n2)cc1N
InChIInChI=1S/C26H30N8O2/c1-5-9-33(4)20-12-15(2)19(13-18(20)27)30-26-29-14-17(25(35)28-3)22(31-26)23-16-7-6-8-21-24(16)34(32-23)10-11-36-21/h6-8,12-14H,5,9-11,27H2,1-4H3,(H,28,35)(H,29,30,31)
InChIKeyLGSUSHNDKKMHBS-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.73
Rot. Bonds7

About 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide

2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide (PubChem CID 129222398) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide
PubChem CID129222398
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide
SMILESCCCN(C)c1cc(C)c(Nc2ncc(C(=O)NC)c(-c3nn4c5c(cccc35)OCC4)n2)cc1N
InChIInChI=1S/C26H30N8O2/c1-5-9-33(4)20-12-15(2)19(13-18(20)27)30-26-29-14-17(25(35)28-3)22(31-26)23-16-7-6-8-21-24(16)34(32-23)10-11-36-21/h6-8,12-14H,5,9-11,27H2,1-4H3,(H,28,35)(H,29,30,31)
InChIKeyLGSUSHNDKKMHBS-UHFFFAOYSA-N
XLogP3.73
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide (CID 129222398) is 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide is CCCN(C)c1cc(C)c(Nc2ncc(C(=O)NC)c(-c3nn4c5c(cccc35)OCC4)n2)cc1N.
What is the InChIKey of 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide?
The InChIKey is LGSUSHNDKKMHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-5-9-33(4)20-12-15(2)19(13-18(20)27)30-26-29-14-17(25(35)28-3)22(31-26)23-16-7-6-8-21-24(16)34(32-23)10-11-36-21/h6-8,12-14H,5,9-11,27H2,1-4H3,(H,28,35)(H,29,30,31).
What are the key properties of 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide?
2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-methyl-4-[methyl(propyl)amino]anilino]-N-methyl-4-(9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 129222398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).