ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine

C31H61N3 — CID 161412926

IUPACethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine
SMILESC.CC.CC.CC.CC.CCCCC(C)C.CCCc1ccccc1.c1ncc2cc[nH]c2n1
InChIInChI=1S/C9H12.C7H16.C6H5N3.4C2H6.CH4/c1-2-6-9-7-4-3-5-8-9;1-4-5-6-7(2)3;1-2-8-6-5(1)3-7-4-9-6;4*1-2;/h3-5,7-8H,2,6H2,1H3;7H,4-6H2,1-3H3;1-4H,(H,7,8,9);4*1-2H3;1H4
InChIKeyVVSGINKOGZOFAH-UHFFFAOYSA-N
MW475.85 g/mol
LogP11.17
Rot. Bonds5

About ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine

ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 161412926) has the molecular formula C31H61N3 and a molecular weight of 475.85 g/mol. Its IUPAC name is ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Nameethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine
PubChem CID161412926
Molecular FormulaC31H61N3
Molecular Weight475.85 g/mol
Exact Mass475.49
IUPAC Nameethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine
SMILESC.CC.CC.CC.CC.CCCCC(C)C.CCCc1ccccc1.c1ncc2cc[nH]c2n1
InChIInChI=1S/C9H12.C7H16.C6H5N3.4C2H6.CH4/c1-2-6-9-7-4-3-5-8-9;1-4-5-6-7(2)3;1-2-8-6-5(1)3-7-4-9-6;4*1-2;/h3-5,7-8H,2,6H2,1H3;7H,4-6H2,1-3H3;1-4H,(H,7,8,9);4*1-2H3;1H4
InChIKeyVVSGINKOGZOFAH-UHFFFAOYSA-N
XLogP11.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.85
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine (CID 161412926) is ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine is C.CC.CC.CC.CC.CCCCC(C)C.CCCc1ccccc1.c1ncc2cc[nH]c2n1.
What is the InChIKey of ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VVSGINKOGZOFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C7H16.C6H5N3.4C2H6.CH4/c1-2-6-9-7-4-3-5-8-9;1-4-5-6-7(2)3;1-2-8-6-5(1)3-7-4-9-6;4*1-2;/h3-5,7-8H,2,6H2,1H3;7H,4-6H2,1-3H3;1-4H,(H,7,8,9);4*1-2H3;1H4.
What are the key properties of ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine?
ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 475.85 g/mol, XLogP of 11.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methylhexane;propylbenzene;7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 161412926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).