N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide

C29H47N5O — CID 78141539

IUPACN-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide
SMILESCNc1ncnc(NC(C)C)c1N(C=O)CC=C(C)CCC=C(C)CCC1(C)C(C)=CCCC1C
InChIInChI=1S/C29H47N5O/c1-21(2)33-28-26(27(30-8)31-19-32-28)34(20-35)18-16-23(4)12-9-11-22(3)15-17-29(7)24(5)13-10-14-25(29)6/h11,13,16,19-21,25H,9-10,12,14-15,17-18H2,1-8H3,(H2,30,31,32,33)
InChIKeyJTHIQBCVJBQEBJ-UHFFFAOYSA-N
MW481.73 g/mol
LogP7.14
Rot. Bonds13

About N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide

N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide (PubChem CID 78141539) has the molecular formula C29H47N5O and a molecular weight of 481.73 g/mol. Its IUPAC name is N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide
PubChem CID78141539
Molecular FormulaC29H47N5O
Molecular Weight481.73 g/mol
Exact Mass481.38
IUPAC NameN-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide
SMILESCNc1ncnc(NC(C)C)c1N(C=O)CC=C(C)CCC=C(C)CCC1(C)C(C)=CCCC1C
InChIInChI=1S/C29H47N5O/c1-21(2)33-28-26(27(30-8)31-19-32-28)34(20-35)18-16-23(4)12-9-11-22(3)15-17-29(7)24(5)13-10-14-25(29)6/h11,13,16,19-21,25H,9-10,12,14-15,17-18H2,1-8H3,(H2,30,31,32,33)
InChIKeyJTHIQBCVJBQEBJ-UHFFFAOYSA-N
XLogP7.14
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.73
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide?
The IUPAC name of N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide (CID 78141539) is N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide.
What is the SMILES notation for N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide?
The canonical SMILES for N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide is CNc1ncnc(NC(C)C)c1N(C=O)CC=C(C)CCC=C(C)CCC1(C)C(C)=CCCC1C.
What is the InChIKey of N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide?
The InChIKey is JTHIQBCVJBQEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O/c1-21(2)33-28-26(27(30-8)31-19-32-28)34(20-35)18-16-23(4)12-9-11-22(3)15-17-29(7)24(5)13-10-14-25(29)6/h11,13,16,19-21,25H,9-10,12,14-15,17-18H2,1-8H3,(H2,30,31,32,33).
What are the key properties of N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide?
N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide has a molecular weight of 481.73 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide is sourced from PubChem (CID 78141539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).