[14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate

C25H37N7O4 — CID 177163135

IUPAC[14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate
SMILESCc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NCC(C)(C)N(OC(=O)C(C)C)C(C)(C)CCC2
InChIInChI=1S/C25H37N7O4/c1-15(2)23(35)36-32-24(4,5)9-8-10-31-20(21(33)27-13-25(32,6)7)16(3)11-17(22(31)34)30-19-12-18(26)28-14-29-19/h11-12,14-15H,8-10,13H2,1-7H3,(H,27,33)(H3,26,28,29,30)
InChIKeyKVKFFRYSEQVZNI-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.77
Rot. Bonds4

About [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate

[14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate (PubChem CID 177163135) has the molecular formula C25H37N7O4 and a molecular weight of 499.62 g/mol. Its IUPAC name is [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate
PubChem CID177163135
Molecular FormulaC25H37N7O4
Molecular Weight499.62 g/mol
Exact Mass499.29
IUPAC Name[14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate
SMILESCc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NCC(C)(C)N(OC(=O)C(C)C)C(C)(C)CCC2
InChIInChI=1S/C25H37N7O4/c1-15(2)23(35)36-32-24(4,5)9-8-10-31-20(21(33)27-13-25(32,6)7)16(3)11-17(22(31)34)30-19-12-18(26)28-14-29-19/h11-12,14-15H,8-10,13H2,1-7H3,(H,27,33)(H3,26,28,29,30)
InChIKeyKVKFFRYSEQVZNI-UHFFFAOYSA-N
XLogP2.77
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate?
The IUPAC name of [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate (CID 177163135) is [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate.
What is the SMILES notation for [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate?
The canonical SMILES for [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate is Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NCC(C)(C)N(OC(=O)C(C)C)C(C)(C)CCC2.
What is the InChIKey of [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate?
The InChIKey is KVKFFRYSEQVZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O4/c1-15(2)23(35)36-32-24(4,5)9-8-10-31-20(21(33)27-13-25(32,6)7)16(3)11-17(22(31)34)30-19-12-18(26)28-14-29-19/h11-12,14-15H,8-10,13H2,1-7H3,(H,27,33)(H3,26,28,29,30).
What are the key properties of [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate?
[14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate has a molecular weight of 499.62 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [14-[(6-aminopyrimidin-4-yl)amino]-5,5,7,7,12-pentamethyl-10,15-dioxo-1,6,9-triazabicyclo[9.4.0]pentadeca-11,13-dien-6-yl] 2-methylpropanoate is sourced from PubChem (CID 177163135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).